6-chloro-N-[2-(4-chlorophenyl)ethyl]-2-methoxypyrimidin-4-amine;3-[6-[2-(4-chlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid;4,6-dichloro-2-methoxypyrimidine

C38H35Cl5N8O5 — CID 158378598

IUPAC6-chloro-N-[2-(4-chlorophenyl)ethyl]-2-methoxypyrimidin-4-amine;3-[6-[2-(4-chlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid;4,6-dichloro-2-methoxypyrimidine
SMILESCOc1nc(Cl)cc(Cl)n1.COc1nc(Cl)cc(NCCc2ccc(Cl)cc2)n1.COc1nc(NCCc2ccc(Cl)cc2)cc(-c2cccc(C(=O)O)c2)n1
InChIInChI=1S/C20H18ClN3O3.C13H13Cl2N3O.C5H4Cl2N2O/c1-27-20-23-17(14-3-2-4-15(11-14)19(25)26)12-18(24-20)22-10-9-13-5-7-16(21)8-6-13;1-19-13-17-11(15)8-12(18-13)16-7-6-9-2-4-10(14)5-3-9;1-10-5-8-3(6)2-4(7)9-5/h2-8,11-12H,9-10H2,1H3,(H,25,26)(H,22,23,24);2-5,8H,6-7H2,1H3,(H,16,17,18);2H,1H3
InChIKeyGVMWFZZSJSEFIH-UHFFFAOYSA-N
MW861.01 g/mol
LogP9.40
Rot. Bonds13

About 6-chloro-N-[2-(4-chlorophenyl)ethyl]-2-methoxypyrimidin-4-amine;3-[6-[2-(4-chlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid;4,6-dichloro-2-methoxypyrimidine

6-chloro-N-[2-(4-chlorophenyl)ethyl]-2-methoxypyrimidin-4-amine;3-[6-[2-(4-chlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid;4,6-dichloro-2-methoxypyrimidine (PubChem CID 158378598) has the molecular formula C38H35Cl5N8O5 and a molecular weight of 861.01 g/mol. Its IUPAC name is 6-chloro-N-[2-(4-chlorophenyl)ethyl]-2-methoxypyrimidin-4-amine;3-[6-[2-(4-chlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid;4,6-dichloro-2-methoxypyrimidine.

Molecular Properties

Compound Name6-chloro-N-[2-(4-chlorophenyl)ethyl]-2-methoxypyrimidin-4-amine;3-[6-[2-(4-chlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid;4,6-dichloro-2-methoxypyrimidine
PubChem CID158378598
Molecular FormulaC38H35Cl5N8O5
Molecular Weight861.01 g/mol
Exact Mass858.12
IUPAC Name6-chloro-N-[2-(4-chlorophenyl)ethyl]-2-methoxypyrimidin-4-amine;3-[6-[2-(4-chlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid;4,6-dichloro-2-methoxypyrimidine
SMILESCOc1nc(Cl)cc(Cl)n1.COc1nc(Cl)cc(NCCc2ccc(Cl)cc2)n1.COc1nc(NCCc2ccc(Cl)cc2)cc(-c2cccc(C(=O)O)c2)n1
InChIInChI=1S/C20H18ClN3O3.C13H13Cl2N3O.C5H4Cl2N2O/c1-27-20-23-17(14-3-2-4-15(11-14)19(25)26)12-18(24-20)22-10-9-13-5-7-16(21)8-6-13;1-19-13-17-11(15)8-12(18-13)16-7-6-9-2-4-10(14)5-3-9;1-10-5-8-3(6)2-4(7)9-5/h2-8,11-12H,9-10H2,1H3,(H,25,26)(H,22,23,24);2-5,8H,6-7H2,1H3,(H,16,17,18);2H,1H3
InChIKeyGVMWFZZSJSEFIH-UHFFFAOYSA-N
XLogP9.40
TPSA166.39 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500861.01
LogP ≤ 59.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 6-chloro-N-[2-(4-chlorophenyl)ethyl]-2-methoxypyrimidin-4-amine;3-[6-[2-(4-chlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid;4,6-dichloro-2-methoxypyrimidine with MolForge

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Related Compounds

3-{6-[2-(2,4-Dichloro-phenyl)-ethylamino]-2-methoxy-pyrimidin-4-yl}-benzoic acid
CID 53320527
Methyl 4-[4-([6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino)piperidin-1-yl]benzoate
CID 118916025
4-[4-([6-[Bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino)piperidin-1-yl]benzoic acid
CID 118916039
3-[[4-([6-[Bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino)piperidin-1-yl]methyl]benzoic acid
CID 118916191
3-[2-[4-[[6-[Bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]ethyl]benzoic acid
CID 118916204
3-{6-[2-(2-Chloro-6-fluoro-phenyl)-ethylamino]-2-methoxy-pyrimidin-4-yl]-benzoic acid
CID 57636021
3-[6-[2-(4-Fluorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid
CID 57636120
6-chloro-N-(4,4-difluorocyclohexyl)-4-isocyanopyridin-2-amine;2-[(4,4-difluorocyclohexyl)amino]-6-(6-methyl-2-pyridinyl)pyridine-4-carboxylic acid;[2-[(4,4-difluorocyclohexyl)amino]-6-(6-methyl-2-pyridinyl)-4-pyridinyl]methanol;N-(4,4-difluorocyclohexyl)-4-isocyano-6-(6-methyl-2-pyridinyl)pyridin-2-amine;tributyl-(6-methyl-2-pyridinyl)stannane
CID 159949288
4-{[(1R)-1-(3-chlorophenyl)ethyl]amino}-2-methylquinazoline-6-carboxylic acid
CID 135336796
3-{6-[2-(2,4-Dichloro-phenyl)-ethylamino]-2-methoxy-pyrimidin-4-yl}-benzoic acid 2-morpholin-4-yl-ethyl ester
CID 11526614
2-(4-Methylpiperazin-1-yl)ethyl 3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoate
CID 11570210
3-[6-[2-(4-Chlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid
CID 11653867

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[2-(4-chlorophenyl)ethyl]-2-methoxypyrimidin-4-amine;3-[6-[2-(4-chlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid;4,6-dichloro-2-methoxypyrimidine?
The IUPAC name of 6-chloro-N-[2-(4-chlorophenyl)ethyl]-2-methoxypyrimidin-4-amine;3-[6-[2-(4-chlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid;4,6-dichloro-2-methoxypyrimidine (CID 158378598) is 6-chloro-N-[2-(4-chlorophenyl)ethyl]-2-methoxypyrimidin-4-amine;3-[6-[2-(4-chlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid;4,6-dichloro-2-methoxypyrimidine.
What is the SMILES notation for 6-chloro-N-[2-(4-chlorophenyl)ethyl]-2-methoxypyrimidin-4-amine;3-[6-[2-(4-chlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid;4,6-dichloro-2-methoxypyrimidine?
The canonical SMILES for 6-chloro-N-[2-(4-chlorophenyl)ethyl]-2-methoxypyrimidin-4-amine;3-[6-[2-(4-chlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid;4,6-dichloro-2-methoxypyrimidine is COc1nc(Cl)cc(Cl)n1.COc1nc(Cl)cc(NCCc2ccc(Cl)cc2)n1.COc1nc(NCCc2ccc(Cl)cc2)cc(-c2cccc(C(=O)O)c2)n1.
What is the InChIKey of 6-chloro-N-[2-(4-chlorophenyl)ethyl]-2-methoxypyrimidin-4-amine;3-[6-[2-(4-chlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid;4,6-dichloro-2-methoxypyrimidine?
The InChIKey is GVMWFZZSJSEFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O3.C13H13Cl2N3O.C5H4Cl2N2O/c1-27-20-23-17(14-3-2-4-15(11-14)19(25)26)12-18(24-20)22-10-9-13-5-7-16(21)8-6-13;1-19-13-17-11(15)8-12(18-13)16-7-6-9-2-4-10(14)5-3-9;1-10-5-8-3(6)2-4(7)9-5/h2-8,11-12H,9-10H2,1H3,(H,25,26)(H,22,23,24);2-5,8H,6-7H2,1H3,(H,16,17,18);2H,1H3.
What are the key properties of 6-chloro-N-[2-(4-chlorophenyl)ethyl]-2-methoxypyrimidin-4-amine;3-[6-[2-(4-chlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid;4,6-dichloro-2-methoxypyrimidine?
6-chloro-N-[2-(4-chlorophenyl)ethyl]-2-methoxypyrimidin-4-amine;3-[6-[2-(4-chlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid;4,6-dichloro-2-methoxypyrimidine has a molecular weight of 861.01 g/mol, XLogP of 9.40, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[2-(4-chlorophenyl)ethyl]-2-methoxypyrimidin-4-amine;3-[6-[2-(4-chlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid;4,6-dichloro-2-methoxypyrimidine is sourced from PubChem (CID 158378598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).