6-(3-chloro-2-methylphenyl)-4-N-(2-methylpropyl)pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-(2-phenylethyl)pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine;ethyl 4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]benzoate;methyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate;propyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate

C119H126Cl6N24O6 — CID 161099114

IUPAC6-(3-chloro-2-methylphenyl)-4-N-(2-methylpropyl)pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-(2-phenylethyl)pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine;ethyl 4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]benzoate;methyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate;propyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate
SMILESCCCOC(=O)c1ccc(CCNc2cc(-c3cccc(Cl)c3C)nc(N)n2)cc1.CCOC(=O)c1ccc(CCCc2cc(-c3cccc(Cl)c3C)nc(N)n2)cc1.COC(=O)c1ccc(CCNc2cc(-c3cccc(Cl)c3C)nc(N)n2)cc1.Cc1c(Cl)cccc1-c1cc(NCC(C)C)nc(N)n1.Cc1c(Cl)cccc1-c1cc(NCCc2ccccc2)nc(N)n1.Cc1c(Cl)cccc1-c1cc(NCCc2ccncc2)nc(N)n1
InChIInChI=1S/C23H25ClN4O2.C23H24ClN3O2.C21H21ClN4O2.C19H19ClN4.C18H18ClN5.C15H19ClN4/c1-3-13-30-22(29)17-9-7-16(8-10-17)11-12-26-21-14-20(27-23(25)28-21)18-5-4-6-19(24)15(18)2;1-3-29-22(28)17-12-10-16(11-13-17)6-4-7-18-14-21(27-23(25)26-18)19-8-5-9-20(24)15(19)2;1-13-16(4-3-5-17(13)22)18-12-19(26-21(23)25-18)24-11-10-14-6-8-15(9-7-14)20(27)28-2;1-13-15(8-5-9-16(13)20)17-12-18(24-19(21)23-17)22-11-10-14-6-3-2-4-7-14;1-12-14(3-2-4-15(12)19)16-11-17(24-18(20)23-16)22-10-7-13-5-8-21-9-6-13;1-9(2)8-18-14-7-13(19-15(17)20-14)11-5-4-6-12(16)10(11)3/h4-10,14H,3,11-13H2,1-2H3,(H3,25,26,27,28);5,8-14H,3-4,6-7H2,1-2H3,(H2,25,26,27);3-9,12H,10-11H2,1-2H3,(H3,23,24,25,26);2-9,12H,10-11H2,1H3,(H3,21,22,23,24);2-6,8-9,11H,7,10H2,1H3,(H3,20,22,23,24);4-7,9H,8H2,1-3H3,(H3,17,18,19,20)
InChIKeyUIEQEMYYDSKSOX-UHFFFAOYSA-N
MW2201.20 g/mol
LogP25.91
Rot. Bonds35

About 6-(3-chloro-2-methylphenyl)-4-N-(2-methylpropyl)pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-(2-phenylethyl)pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine;ethyl 4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]benzoate;methyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate;propyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate

6-(3-chloro-2-methylphenyl)-4-N-(2-methylpropyl)pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-(2-phenylethyl)pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine;ethyl 4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]benzoate;methyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate;propyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate (PubChem CID 161099114) has the molecular formula C119H126Cl6N24O6 and a molecular weight of 2201.20 g/mol. Its IUPAC name is 6-(3-chloro-2-methylphenyl)-4-N-(2-methylpropyl)pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-(2-phenylethyl)pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine;ethyl 4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]benzoate;methyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate;propyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate.

Molecular Properties

Compound Name6-(3-chloro-2-methylphenyl)-4-N-(2-methylpropyl)pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-(2-phenylethyl)pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine;ethyl 4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]benzoate;methyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate;propyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate
PubChem CID161099114
Molecular FormulaC119H126Cl6N24O6
Molecular Weight2201.20 g/mol
Exact Mass2196.84
IUPAC Name6-(3-chloro-2-methylphenyl)-4-N-(2-methylpropyl)pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-(2-phenylethyl)pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine;ethyl 4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]benzoate;methyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate;propyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate
SMILESCCCOC(=O)c1ccc(CCNc2cc(-c3cccc(Cl)c3C)nc(N)n2)cc1.CCOC(=O)c1ccc(CCCc2cc(-c3cccc(Cl)c3C)nc(N)n2)cc1.COC(=O)c1ccc(CCNc2cc(-c3cccc(Cl)c3C)nc(N)n2)cc1.Cc1c(Cl)cccc1-c1cc(NCC(C)C)nc(N)n1.Cc1c(Cl)cccc1-c1cc(NCCc2ccccc2)nc(N)n1.Cc1c(Cl)cccc1-c1cc(NCCc2ccncc2)nc(N)n1
InChIInChI=1S/C23H25ClN4O2.C23H24ClN3O2.C21H21ClN4O2.C19H19ClN4.C18H18ClN5.C15H19ClN4/c1-3-13-30-22(29)17-9-7-16(8-10-17)11-12-26-21-14-20(27-23(25)28-21)18-5-4-6-19(24)15(18)2;1-3-29-22(28)17-12-10-16(11-13-17)6-4-7-18-14-21(27-23(25)26-18)19-8-5-9-20(24)15(19)2;1-13-16(4-3-5-17(13)22)18-12-19(26-21(23)25-18)24-11-10-14-6-8-15(9-7-14)20(27)28-2;1-13-15(8-5-9-16(13)20)17-12-18(24-19(21)23-17)22-11-10-14-6-3-2-4-7-14;1-12-14(3-2-4-15(12)19)16-11-17(24-18(20)23-16)22-10-7-13-5-8-21-9-6-13;1-9(2)8-18-14-7-13(19-15(17)20-14)11-5-4-6-12(16)10(11)3/h4-10,14H,3,11-13H2,1-2H3,(H3,25,26,27,28);5,8-14H,3-4,6-7H2,1-2H3,(H2,25,26,27);3-9,12H,10-11H2,1-2H3,(H3,23,24,25,26);2-9,12H,10-11H2,1H3,(H3,21,22,23,24);2-6,8-9,11H,7,10H2,1H3,(H3,20,22,23,24);4-7,9H,8H2,1-3H3,(H3,17,18,19,20)
InChIKeyUIEQEMYYDSKSOX-UHFFFAOYSA-N
XLogP25.91
TPSA462.74 Ų
H-Bond Donors11
H-Bond Acceptors30
Rotatable Bonds35
Heavy Atoms155
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002201.20
LogP ≤ 525.91
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 6-(3-chloro-2-methylphenyl)-4-N-(2-methylpropyl)pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-(2-phenylethyl)pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine;ethyl 4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]benzoate;methyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate;propyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

Methyl 4-[5-(6-amino-3-pyridinyl)-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorobenzoate
CID 68049151
4-(2-Chloropyridin-3-yl)pyrimidine;ethyl 3-[(3-pyrimidin-4-ylpyridin-2-yl)amino]-4-(trifluoromethyl)benzoate
CID 159053214
4-[5-(6-Amino-pyridin-3-ylethynyl)-6-ethyl-pyrimidin-4-yl]-2-chloro-benzoic acid methyl ester
CID 58072841
4-[5-(6-Amino-pyridin-3-ylethynyl)-6-methyl-pyrimidin-4-yl]-2-chloro-benzoic acid methyl ester
CID 58072999
4-[2-Amino-5-(6-amino-pyridin-3-ylethynyl)-6-ethyl-pyrimidin-4-yl]-2-chloro-benzoic acid methyl ester
CID 58513278
4-[2-Amino-5-(6-amino-pyridin-3-ylethynyl)-6-methyl-pyrimidin-4-yl]-2-chloro-benzoic acid methyl ester
CID 58513409
4-[2-Amino-6-methyl-5-(6-methylamino-pyridin-3-ylethynyl)-pyrimidin-4-yl]-2-chloro-benzoic acid methyl ester
CID 67004195
Ethyl 4-[2-amino-6-methyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2-chlorobenzoate
CID 67004492
Methyl 4-[5-(6-amino-3-pyridinyl)-6-ethylpyrimidin-4-yl]-2-chlorobenzoate
CID 69930000
Methyl 4-[5-(6-amino-3-pyridinyl)-6-methylpyrimidin-4-yl]-2-chlorobenzoate
CID 69930210
Methyl 2,6-dichloro-4-(6-ethyl-5-((6-(methylamino)pyridin-3-yl)ethynyl)pyrimidin-4-yl)benzoate
CID 69930535
Methyl 4-[2-amino-5-(6-amino-3-pyridinyl)-6-ethylpyrimidin-4-yl]-2-chlorobenzoate
CID 70671388

Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-2-methylphenyl)-4-N-(2-methylpropyl)pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-(2-phenylethyl)pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine;ethyl 4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]benzoate;methyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate;propyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate?
The IUPAC name of 6-(3-chloro-2-methylphenyl)-4-N-(2-methylpropyl)pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-(2-phenylethyl)pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine;ethyl 4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]benzoate;methyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate;propyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate (CID 161099114) is 6-(3-chloro-2-methylphenyl)-4-N-(2-methylpropyl)pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-(2-phenylethyl)pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine;ethyl 4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]benzoate;methyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate;propyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate.
What is the SMILES notation for 6-(3-chloro-2-methylphenyl)-4-N-(2-methylpropyl)pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-(2-phenylethyl)pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine;ethyl 4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]benzoate;methyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate;propyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate?
The canonical SMILES for 6-(3-chloro-2-methylphenyl)-4-N-(2-methylpropyl)pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-(2-phenylethyl)pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine;ethyl 4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]benzoate;methyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate;propyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate is CCCOC(=O)c1ccc(CCNc2cc(-c3cccc(Cl)c3C)nc(N)n2)cc1.CCOC(=O)c1ccc(CCCc2cc(-c3cccc(Cl)c3C)nc(N)n2)cc1.COC(=O)c1ccc(CCNc2cc(-c3cccc(Cl)c3C)nc(N)n2)cc1.Cc1c(Cl)cccc1-c1cc(NCC(C)C)nc(N)n1.Cc1c(Cl)cccc1-c1cc(NCCc2ccccc2)nc(N)n1.Cc1c(Cl)cccc1-c1cc(NCCc2ccncc2)nc(N)n1.
What is the InChIKey of 6-(3-chloro-2-methylphenyl)-4-N-(2-methylpropyl)pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-(2-phenylethyl)pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine;ethyl 4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]benzoate;methyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate;propyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate?
The InChIKey is UIEQEMYYDSKSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O2.C23H24ClN3O2.C21H21ClN4O2.C19H19ClN4.C18H18ClN5.C15H19ClN4/c1-3-13-30-22(29)17-9-7-16(8-10-17)11-12-26-21-14-20(27-23(25)28-21)18-5-4-6-19(24)15(18)2;1-3-29-22(28)17-12-10-16(11-13-17)6-4-7-18-14-21(27-23(25)26-18)19-8-5-9-20(24)15(19)2;1-13-16(4-3-5-17(13)22)18-12-19(26-21(23)25-18)24-11-10-14-6-8-15(9-7-14)20(27)28-2;1-13-15(8-5-9-16(13)20)17-12-18(24-19(21)23-17)22-11-10-14-6-3-2-4-7-14;1-12-14(3-2-4-15(12)19)16-11-17(24-18(20)23-16)22-10-7-13-5-8-21-9-6-13;1-9(2)8-18-14-7-13(19-15(17)20-14)11-5-4-6-12(16)10(11)3/h4-10,14H,3,11-13H2,1-2H3,(H3,25,26,27,28);5,8-14H,3-4,6-7H2,1-2H3,(H2,25,26,27);3-9,12H,10-11H2,1-2H3,(H3,23,24,25,26);2-9,12H,10-11H2,1H3,(H3,21,22,23,24);2-6,8-9,11H,7,10H2,1H3,(H3,20,22,23,24);4-7,9H,8H2,1-3H3,(H3,17,18,19,20).
What are the key properties of 6-(3-chloro-2-methylphenyl)-4-N-(2-methylpropyl)pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-(2-phenylethyl)pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine;ethyl 4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]benzoate;methyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate;propyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate?
6-(3-chloro-2-methylphenyl)-4-N-(2-methylpropyl)pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-(2-phenylethyl)pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine;ethyl 4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]benzoate;methyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate;propyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate has a molecular weight of 2201.20 g/mol, XLogP of 25.91, 35 rotatable bonds, 11 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-2-methylphenyl)-4-N-(2-methylpropyl)pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-(2-phenylethyl)pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine;ethyl 4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]benzoate;methyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate;propyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate is sourced from PubChem (CID 161099114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).