4-N-(5-chloro-2-methylphenyl)-6-N-[(4-chlorophenyl)methyl]pyrimidine-4,5,6-triamine

C18H17Cl2N5 — CID 22547277

IUPAC4-N-(5-chloro-2-methylphenyl)-6-N-[(4-chlorophenyl)methyl]pyrimidine-4,5,6-triamine
SMILESCc1ccc(Cl)cc1Nc1ncnc(NCc2ccc(Cl)cc2)c1N
InChIInChI=1S/C18H17Cl2N5/c1-11-2-5-14(20)8-15(11)25-18-16(21)17(23-10-24-18)22-9-12-3-6-13(19)7-4-12/h2-8,10H,9,21H2,1H3,(H2,22,23,24,25)
InChIKeyVBVKDBGHWMUFNE-UHFFFAOYSA-N
MW374.28 g/mol
LogP5.03
Rot. Bonds5

About 4-N-(5-chloro-2-methylphenyl)-6-N-[(4-chlorophenyl)methyl]pyrimidine-4,5,6-triamine

4-N-(5-chloro-2-methylphenyl)-6-N-[(4-chlorophenyl)methyl]pyrimidine-4,5,6-triamine (PubChem CID 22547277) has the molecular formula C18H17Cl2N5 and a molecular weight of 374.28 g/mol. Its IUPAC name is 4-N-(5-chloro-2-methylphenyl)-6-N-[(4-chlorophenyl)methyl]pyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name4-N-(5-chloro-2-methylphenyl)-6-N-[(4-chlorophenyl)methyl]pyrimidine-4,5,6-triamine
PubChem CID22547277
Molecular FormulaC18H17Cl2N5
Molecular Weight374.28 g/mol
Exact Mass373.09
IUPAC Name4-N-(5-chloro-2-methylphenyl)-6-N-[(4-chlorophenyl)methyl]pyrimidine-4,5,6-triamine
SMILESCc1ccc(Cl)cc1Nc1ncnc(NCc2ccc(Cl)cc2)c1N
InChIInChI=1S/C18H17Cl2N5/c1-11-2-5-14(20)8-15(11)25-18-16(21)17(23-10-24-18)22-9-12-3-6-13(19)7-4-12/h2-8,10H,9,21H2,1H3,(H2,22,23,24,25)
InChIKeyVBVKDBGHWMUFNE-UHFFFAOYSA-N
XLogP5.03
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.28
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

6-N-[(4-chlorophenyl)methyl]-4-N-(2-methylphenyl)pyrimidine-4,5,6-triamine
CID 19147805
4-N-(5-chloro-2-methylphenyl)-6-N-(2-methoxyethyl)pyrimidine-4,5,6-triamine
CID 22547276
4-N-[(4-chlorophenyl)methyl]-6-(2,2-dimethylhydrazinyl)pyrimidine-4,5-diamine
CID 19145582
4-N-(4-bromo-2-fluorophenyl)-6-N-[(4-chlorophenyl)methyl]pyrimidine-4,5,6-triamine
CID 19150562
6-N-[(4-chlorophenyl)methyl]-4-N-(4-ethylphenyl)pyrimidine-4,5,6-triamine
CID 22544359
6-N-[(4-chlorophenyl)methyl]-4-N-(2-methylquinolin-8-yl)pyrimidine-4,5,6-triamine
CID 19144907
6-N-butyl-4-N-[(4-chlorophenyl)methyl]pyrimidine-4,5,6-triamine
CID 19134877
2-[4-[[5-amino-6-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile
CID 22544571
6-N-[(4-chlorophenyl)methyl]-4-N-(2-methylquinolin-5-yl)pyrimidine-4,5,6-triamine
CID 19150610
6-N-(5-chloro-2-methylphenyl)-4-N-(4-methyl-2-pyridinyl)pyrimidine-4,5,6-triamine
CID 22545099
4-N-(5-chloro-2-methylphenyl)-6-N-pyridin-2-ylpyrimidine-4,5,6-triamine
CID 22547243
4-N-(3-chloro-4-fluorophenyl)-6-N-[(4-chlorophenyl)methyl]pyrimidine-4,5,6-triamine
CID 19150565

Frequently Asked Questions

What is the IUPAC name of 4-N-(5-chloro-2-methylphenyl)-6-N-[(4-chlorophenyl)methyl]pyrimidine-4,5,6-triamine?
The IUPAC name of 4-N-(5-chloro-2-methylphenyl)-6-N-[(4-chlorophenyl)methyl]pyrimidine-4,5,6-triamine (CID 22547277) is 4-N-(5-chloro-2-methylphenyl)-6-N-[(4-chlorophenyl)methyl]pyrimidine-4,5,6-triamine.
What is the SMILES notation for 4-N-(5-chloro-2-methylphenyl)-6-N-[(4-chlorophenyl)methyl]pyrimidine-4,5,6-triamine?
The canonical SMILES for 4-N-(5-chloro-2-methylphenyl)-6-N-[(4-chlorophenyl)methyl]pyrimidine-4,5,6-triamine is Cc1ccc(Cl)cc1Nc1ncnc(NCc2ccc(Cl)cc2)c1N.
What is the InChIKey of 4-N-(5-chloro-2-methylphenyl)-6-N-[(4-chlorophenyl)methyl]pyrimidine-4,5,6-triamine?
The InChIKey is VBVKDBGHWMUFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N5/c1-11-2-5-14(20)8-15(11)25-18-16(21)17(23-10-24-18)22-9-12-3-6-13(19)7-4-12/h2-8,10H,9,21H2,1H3,(H2,22,23,24,25).
What are the key properties of 4-N-(5-chloro-2-methylphenyl)-6-N-[(4-chlorophenyl)methyl]pyrimidine-4,5,6-triamine?
4-N-(5-chloro-2-methylphenyl)-6-N-[(4-chlorophenyl)methyl]pyrimidine-4,5,6-triamine has a molecular weight of 374.28 g/mol, XLogP of 5.03, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(5-chloro-2-methylphenyl)-6-N-[(4-chlorophenyl)methyl]pyrimidine-4,5,6-triamine is sourced from PubChem (CID 22547277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).