4-N-[4-(difluoromethoxy)phenyl]pyrimidine-2,4-diamine;4-(3,4-dihydro-2H-quinolin-1-yl)pyrimidin-2-amine;4-N-(4-ethoxyphenyl)pyrimidine-2,4-diamine;4-N-(4-ethylphenyl)pyrimidine-2,4-diamine;4-N-(3-methoxyphenyl)pyrimidine-2,4-diamine;4-(2-methyl-2,3-dihydroindol-1-yl)pyrimidin-2-amine;4-N-(3-nitrophenyl)pyrimidine-2,4-diamine;4-N-(4-nitrophenyl)pyrimidine-2,4-diamine;trihydrochloride

C92H99Cl3F2N34O7 — CID 159601977

IUPAC4-N-[4-(difluoromethoxy)phenyl]pyrimidine-2,4-diamine;4-(3,4-dihydro-2H-quinolin-1-yl)pyrimidin-2-amine;4-N-(4-ethoxyphenyl)pyrimidine-2,4-diamine;4-N-(4-ethylphenyl)pyrimidine-2,4-diamine;4-N-(3-methoxyphenyl)pyrimidine-2,4-diamine;4-(2-methyl-2,3-dihydroindol-1-yl)pyrimidin-2-amine;4-N-(3-nitrophenyl)pyrimidine-2,4-diamine;4-N-(4-nitrophenyl)pyrimidine-2,4-diamine;trihydrochloride
SMILESCC1Cc2ccccc2N1c1ccnc(N)n1.CCOc1ccc(Nc2ccnc(N)n2)cc1.CCc1ccc(Nc2ccnc(N)n2)cc1.COc1cccc(Nc2ccnc(N)n2)c1.Cl.Cl.Cl.Nc1nccc(N2CCCc3ccccc32)n1.Nc1nccc(Nc2ccc(OC(F)F)cc2)n1.Nc1nccc(Nc2ccc([N+](=O)[O-])cc2)n1.Nc1nccc(Nc2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/2C13H14N4.C12H14N4O.C12H14N4.C11H10F2N4O.C11H12N4O.2C10H9N5O2.3ClH/c1-9-8-10-4-2-3-5-11(10)17(9)12-6-7-15-13(14)16-12;14-13-15-8-7-12(16-13)17-9-3-5-10-4-1-2-6-11(10)17;1-2-17-10-5-3-9(4-6-10)15-11-7-8-14-12(13)16-11;1-2-9-3-5-10(6-4-9)15-11-7-8-14-12(13)16-11;12-10(13)18-8-3-1-7(2-4-8)16-9-5-6-15-11(14)17-9;1-16-9-4-2-3-8(7-9)14-10-5-6-13-11(12)15-10;11-10-12-6-5-9(14-10)13-7-1-3-8(4-2-7)15(16)17;11-10-12-5-4-9(14-10)13-7-2-1-3-8(6-7)15(16)17;;;/h2-7,9H,8H2,1H3,(H2,14,15,16);1-2,4,6-8H,3,5,9H2,(H2,14,15,16);3-8H,2H2,1H3,(H3,13,14,15,16);3-8H,2H2,1H3,(H3,13,14,15,16);1-6,10H,(H3,14,15,16,17);2-7H,1H3,(H3,12,13,14,15);2*1-6H,(H3,11,12,13,14);3*1H
InChIKeyWBJWYJOYMHXRQE-UHFFFAOYSA-N
MW1937.39 g/mol
LogP17.75
Rot. Bonds22

About 4-N-[4-(difluoromethoxy)phenyl]pyrimidine-2,4-diamine;4-(3,4-dihydro-2H-quinolin-1-yl)pyrimidin-2-amine;4-N-(4-ethoxyphenyl)pyrimidine-2,4-diamine;4-N-(4-ethylphenyl)pyrimidine-2,4-diamine;4-N-(3-methoxyphenyl)pyrimidine-2,4-diamine;4-(2-methyl-2,3-dihydroindol-1-yl)pyrimidin-2-amine;4-N-(3-nitrophenyl)pyrimidine-2,4-diamine;4-N-(4-nitrophenyl)pyrimidine-2,4-diamine;trihydrochloride

4-N-[4-(difluoromethoxy)phenyl]pyrimidine-2,4-diamine;4-(3,4-dihydro-2H-quinolin-1-yl)pyrimidin-2-amine;4-N-(4-ethoxyphenyl)pyrimidine-2,4-diamine;4-N-(4-ethylphenyl)pyrimidine-2,4-diamine;4-N-(3-methoxyphenyl)pyrimidine-2,4-diamine;4-(2-methyl-2,3-dihydroindol-1-yl)pyrimidin-2-amine;4-N-(3-nitrophenyl)pyrimidine-2,4-diamine;4-N-(4-nitrophenyl)pyrimidine-2,4-diamine;trihydrochloride (PubChem CID 159601977) has the molecular formula C92H99Cl3F2N34O7 and a molecular weight of 1937.39 g/mol. Its IUPAC name is 4-N-[4-(difluoromethoxy)phenyl]pyrimidine-2,4-diamine;4-(3,4-dihydro-2H-quinolin-1-yl)pyrimidin-2-amine;4-N-(4-ethoxyphenyl)pyrimidine-2,4-diamine;4-N-(4-ethylphenyl)pyrimidine-2,4-diamine;4-N-(3-methoxyphenyl)pyrimidine-2,4-diamine;4-(2-methyl-2,3-dihydroindol-1-yl)pyrimidin-2-amine;4-N-(3-nitrophenyl)pyrimidine-2,4-diamine;4-N-(4-nitrophenyl)pyrimidine-2,4-diamine;trihydrochloride.

Molecular Properties

Compound Name4-N-[4-(difluoromethoxy)phenyl]pyrimidine-2,4-diamine;4-(3,4-dihydro-2H-quinolin-1-yl)pyrimidin-2-amine;4-N-(4-ethoxyphenyl)pyrimidine-2,4-diamine;4-N-(4-ethylphenyl)pyrimidine-2,4-diamine;4-N-(3-methoxyphenyl)pyrimidine-2,4-diamine;4-(2-methyl-2,3-dihydroindol-1-yl)pyrimidin-2-amine;4-N-(3-nitrophenyl)pyrimidine-2,4-diamine;4-N-(4-nitrophenyl)pyrimidine-2,4-diamine;trihydrochloride
PubChem CID159601977
Molecular FormulaC92H99Cl3F2N34O7
Molecular Weight1937.39 g/mol
Exact Mass1934.75
IUPAC Name4-N-[4-(difluoromethoxy)phenyl]pyrimidine-2,4-diamine;4-(3,4-dihydro-2H-quinolin-1-yl)pyrimidin-2-amine;4-N-(4-ethoxyphenyl)pyrimidine-2,4-diamine;4-N-(4-ethylphenyl)pyrimidine-2,4-diamine;4-N-(3-methoxyphenyl)pyrimidine-2,4-diamine;4-(2-methyl-2,3-dihydroindol-1-yl)pyrimidin-2-amine;4-N-(3-nitrophenyl)pyrimidine-2,4-diamine;4-N-(4-nitrophenyl)pyrimidine-2,4-diamine;trihydrochloride
SMILESCC1Cc2ccccc2N1c1ccnc(N)n1.CCOc1ccc(Nc2ccnc(N)n2)cc1.CCc1ccc(Nc2ccnc(N)n2)cc1.COc1cccc(Nc2ccnc(N)n2)c1.Cl.Cl.Cl.Nc1nccc(N2CCCc3ccccc32)n1.Nc1nccc(Nc2ccc(OC(F)F)cc2)n1.Nc1nccc(Nc2ccc([N+](=O)[O-])cc2)n1.Nc1nccc(Nc2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/2C13H14N4.C12H14N4O.C12H14N4.C11H10F2N4O.C11H12N4O.2C10H9N5O2.3ClH/c1-9-8-10-4-2-3-5-11(10)17(9)12-6-7-15-13(14)16-12;14-13-15-8-7-12(16-13)17-9-3-5-10-4-1-2-6-11(10)17;1-2-17-10-5-3-9(4-6-10)15-11-7-8-14-12(13)16-11;1-2-9-3-5-10(6-4-9)15-11-7-8-14-12(13)16-11;12-10(13)18-8-3-1-7(2-4-8)16-9-5-6-15-11(14)17-9;1-16-9-4-2-3-8(7-9)14-10-5-6-13-11(12)15-10;11-10-12-6-5-9(14-10)13-7-1-3-8(4-2-7)15(16)17;11-10-12-5-4-9(14-10)13-7-2-1-3-8(6-7)15(16)17;;;/h2-7,9H,8H2,1H3,(H2,14,15,16);1-2,4,6-8H,3,5,9H2,(H2,14,15,16);3-8H,2H2,1H3,(H3,13,14,15,16);3-8H,2H2,1H3,(H3,13,14,15,16);1-6,10H,(H3,14,15,16,17);2-7H,1H3,(H3,12,13,14,15);2*1-6H,(H3,11,12,13,14);3*1H
InChIKeyWBJWYJOYMHXRQE-UHFFFAOYSA-N
XLogP17.75
TPSA607.03 Ų
H-Bond Donors14
H-Bond Acceptors39
Rotatable Bonds22
Heavy Atoms138
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001937.39
LogP ≤ 517.75
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-N-[4-(difluoromethoxy)phenyl]pyrimidine-2,4-diamine;4-(3,4-dihydro-2H-quinolin-1-yl)pyrimidin-2-amine;4-N-(4-ethoxyphenyl)pyrimidine-2,4-diamine;4-N-(4-ethylphenyl)pyrimidine-2,4-diamine;4-N-(3-methoxyphenyl)pyrimidine-2,4-diamine;4-(2-methyl-2,3-dihydroindol-1-yl)pyrimidin-2-amine;4-N-(3-nitrophenyl)pyrimidine-2,4-diamine;4-N-(4-nitrophenyl)pyrimidine-2,4-diamine;trihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-[4-(difluoromethoxy)phenyl]pyrimidine-2,4-diamine;4-(3,4-dihydro-2H-quinolin-1-yl)pyrimidin-2-amine;4-N-(4-ethoxyphenyl)pyrimidine-2,4-diamine;4-N-(4-ethylphenyl)pyrimidine-2,4-diamine;4-N-(3-methoxyphenyl)pyrimidine-2,4-diamine;4-(2-methyl-2,3-dihydroindol-1-yl)pyrimidin-2-amine;4-N-(3-nitrophenyl)pyrimidine-2,4-diamine;4-N-(4-nitrophenyl)pyrimidine-2,4-diamine;trihydrochloride?
The IUPAC name of 4-N-[4-(difluoromethoxy)phenyl]pyrimidine-2,4-diamine;4-(3,4-dihydro-2H-quinolin-1-yl)pyrimidin-2-amine;4-N-(4-ethoxyphenyl)pyrimidine-2,4-diamine;4-N-(4-ethylphenyl)pyrimidine-2,4-diamine;4-N-(3-methoxyphenyl)pyrimidine-2,4-diamine;4-(2-methyl-2,3-dihydroindol-1-yl)pyrimidin-2-amine;4-N-(3-nitrophenyl)pyrimidine-2,4-diamine;4-N-(4-nitrophenyl)pyrimidine-2,4-diamine;trihydrochloride (CID 159601977) is 4-N-[4-(difluoromethoxy)phenyl]pyrimidine-2,4-diamine;4-(3,4-dihydro-2H-quinolin-1-yl)pyrimidin-2-amine;4-N-(4-ethoxyphenyl)pyrimidine-2,4-diamine;4-N-(4-ethylphenyl)pyrimidine-2,4-diamine;4-N-(3-methoxyphenyl)pyrimidine-2,4-diamine;4-(2-methyl-2,3-dihydroindol-1-yl)pyrimidin-2-amine;4-N-(3-nitrophenyl)pyrimidine-2,4-diamine;4-N-(4-nitrophenyl)pyrimidine-2,4-diamine;trihydrochloride.
What is the SMILES notation for 4-N-[4-(difluoromethoxy)phenyl]pyrimidine-2,4-diamine;4-(3,4-dihydro-2H-quinolin-1-yl)pyrimidin-2-amine;4-N-(4-ethoxyphenyl)pyrimidine-2,4-diamine;4-N-(4-ethylphenyl)pyrimidine-2,4-diamine;4-N-(3-methoxyphenyl)pyrimidine-2,4-diamine;4-(2-methyl-2,3-dihydroindol-1-yl)pyrimidin-2-amine;4-N-(3-nitrophenyl)pyrimidine-2,4-diamine;4-N-(4-nitrophenyl)pyrimidine-2,4-diamine;trihydrochloride?
The canonical SMILES for 4-N-[4-(difluoromethoxy)phenyl]pyrimidine-2,4-diamine;4-(3,4-dihydro-2H-quinolin-1-yl)pyrimidin-2-amine;4-N-(4-ethoxyphenyl)pyrimidine-2,4-diamine;4-N-(4-ethylphenyl)pyrimidine-2,4-diamine;4-N-(3-methoxyphenyl)pyrimidine-2,4-diamine;4-(2-methyl-2,3-dihydroindol-1-yl)pyrimidin-2-amine;4-N-(3-nitrophenyl)pyrimidine-2,4-diamine;4-N-(4-nitrophenyl)pyrimidine-2,4-diamine;trihydrochloride is CC1Cc2ccccc2N1c1ccnc(N)n1.CCOc1ccc(Nc2ccnc(N)n2)cc1.CCc1ccc(Nc2ccnc(N)n2)cc1.COc1cccc(Nc2ccnc(N)n2)c1.Cl.Cl.Cl.Nc1nccc(N2CCCc3ccccc32)n1.Nc1nccc(Nc2ccc(OC(F)F)cc2)n1.Nc1nccc(Nc2ccc([N+](=O)[O-])cc2)n1.Nc1nccc(Nc2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of 4-N-[4-(difluoromethoxy)phenyl]pyrimidine-2,4-diamine;4-(3,4-dihydro-2H-quinolin-1-yl)pyrimidin-2-amine;4-N-(4-ethoxyphenyl)pyrimidine-2,4-diamine;4-N-(4-ethylphenyl)pyrimidine-2,4-diamine;4-N-(3-methoxyphenyl)pyrimidine-2,4-diamine;4-(2-methyl-2,3-dihydroindol-1-yl)pyrimidin-2-amine;4-N-(3-nitrophenyl)pyrimidine-2,4-diamine;4-N-(4-nitrophenyl)pyrimidine-2,4-diamine;trihydrochloride?
The InChIKey is WBJWYJOYMHXRQE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H14N4.C12H14N4O.C12H14N4.C11H10F2N4O.C11H12N4O.2C10H9N5O2.3ClH/c1-9-8-10-4-2-3-5-11(10)17(9)12-6-7-15-13(14)16-12;14-13-15-8-7-12(16-13)17-9-3-5-10-4-1-2-6-11(10)17;1-2-17-10-5-3-9(4-6-10)15-11-7-8-14-12(13)16-11;1-2-9-3-5-10(6-4-9)15-11-7-8-14-12(13)16-11;12-10(13)18-8-3-1-7(2-4-8)16-9-5-6-15-11(14)17-9;1-16-9-4-2-3-8(7-9)14-10-5-6-13-11(12)15-10;11-10-12-6-5-9(14-10)13-7-1-3-8(4-2-7)15(16)17;11-10-12-5-4-9(14-10)13-7-2-1-3-8(6-7)15(16)17;;;/h2-7,9H,8H2,1H3,(H2,14,15,16);1-2,4,6-8H,3,5,9H2,(H2,14,15,16);3-8H,2H2,1H3,(H3,13,14,15,16);3-8H,2H2,1H3,(H3,13,14,15,16);1-6,10H,(H3,14,15,16,17);2-7H,1H3,(H3,12,13,14,15);2*1-6H,(H3,11,12,13,14);3*1H.
What are the key properties of 4-N-[4-(difluoromethoxy)phenyl]pyrimidine-2,4-diamine;4-(3,4-dihydro-2H-quinolin-1-yl)pyrimidin-2-amine;4-N-(4-ethoxyphenyl)pyrimidine-2,4-diamine;4-N-(4-ethylphenyl)pyrimidine-2,4-diamine;4-N-(3-methoxyphenyl)pyrimidine-2,4-diamine;4-(2-methyl-2,3-dihydroindol-1-yl)pyrimidin-2-amine;4-N-(3-nitrophenyl)pyrimidine-2,4-diamine;4-N-(4-nitrophenyl)pyrimidine-2,4-diamine;trihydrochloride?
4-N-[4-(difluoromethoxy)phenyl]pyrimidine-2,4-diamine;4-(3,4-dihydro-2H-quinolin-1-yl)pyrimidin-2-amine;4-N-(4-ethoxyphenyl)pyrimidine-2,4-diamine;4-N-(4-ethylphenyl)pyrimidine-2,4-diamine;4-N-(3-methoxyphenyl)pyrimidine-2,4-diamine;4-(2-methyl-2,3-dihydroindol-1-yl)pyrimidin-2-amine;4-N-(3-nitrophenyl)pyrimidine-2,4-diamine;4-N-(4-nitrophenyl)pyrimidine-2,4-diamine;trihydrochloride has a molecular weight of 1937.39 g/mol, XLogP of 17.75, 22 rotatable bonds, 14 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-(difluoromethoxy)phenyl]pyrimidine-2,4-diamine;4-(3,4-dihydro-2H-quinolin-1-yl)pyrimidin-2-amine;4-N-(4-ethoxyphenyl)pyrimidine-2,4-diamine;4-N-(4-ethylphenyl)pyrimidine-2,4-diamine;4-N-(3-methoxyphenyl)pyrimidine-2,4-diamine;4-(2-methyl-2,3-dihydroindol-1-yl)pyrimidin-2-amine;4-N-(3-nitrophenyl)pyrimidine-2,4-diamine;4-N-(4-nitrophenyl)pyrimidine-2,4-diamine;trihydrochloride is sourced from PubChem (CID 159601977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).