4-N-(5-chloro-2-methylphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine

C18H15ClF3N5 — CID 22547329

IUPAC4-N-(5-chloro-2-methylphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
SMILESCc1ccc(Cl)cc1Nc1ncnc(Nc2ccc(C(F)(F)F)cc2)c1N
InChIInChI=1S/C18H15ClF3N5/c1-10-2-5-12(19)8-14(10)27-17-15(23)16(24-9-25-17)26-13-6-3-11(4-7-13)18(20,21)22/h2-9H,23H2,1H3,(H2,24,25,26,27)
InChIKeyQPQBSKWHOLPCOJ-UHFFFAOYSA-N
MW393.80 g/mol
LogP5.53
Rot. Bonds4

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

4-N-(5-chloro-2-methylphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine (PubChem CID 22547329) has the molecular formula C18H15ClF3N5 and a molecular weight of 393.80 g/mol. Its IUPAC name is 4-N-(5-chloro-2-methylphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name4-N-(5-chloro-2-methylphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
PubChem CID22547329
Molecular FormulaC18H15ClF3N5
Molecular Weight393.80 g/mol
Exact Mass393.10
IUPAC Name4-N-(5-chloro-2-methylphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
SMILESCc1ccc(Cl)cc1Nc1ncnc(Nc2ccc(C(F)(F)F)cc2)c1N
InChIInChI=1S/C18H15ClF3N5/c1-10-2-5-12(19)8-14(10)27-17-15(23)16(24-9-25-17)26-13-6-3-11(4-7-13)18(20,21)22/h2-9H,23H2,1H3,(H2,24,25,26,27)
InChIKeyQPQBSKWHOLPCOJ-UHFFFAOYSA-N
XLogP5.53
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.80
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-(5-chloro-2-methylphenyl)-6-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 22547312
4-N-(5-chloro-2-methylphenyl)-5-nitro-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 23486003
4-N-(5-chloro-2-methylphenyl)-6-N-(4-methoxyphenyl)pyrimidine-4,5,6-triamine
CID 22547262
4-N-(3,5-dimethylphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 22541066
4-N-(4-chloro-2-methylphenyl)-6-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 22546443
ethyl 4-[[5-amino-6-(5-chloro-2-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 22547238
4-chloro-2-N-[2-methyl-5-(trifluoromethyl)phenyl]benzene-1,2-diamine
CID 115469106
4-N-(2-methoxy-5-methylphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 22541980
4-N-(2,5-dimethylphenyl)-6-N-(4-methylphenyl)pyrimidine-4,5,6-triamine
CID 22547055
4-N-(4-chloro-2-methylphenyl)-6-N-(3,4-dimethylphenyl)pyrimidine-4,5,6-triamine
CID 22546140
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(4-fluorophenyl)pyrimidine-4,5,6-triamine
CID 22541228
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-pyridin-4-ylpyrimidine-4,5,6-triamine
CID 22541112

Frequently Asked Questions

What is the IUPAC name of 4-N-(5-chloro-2-methylphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine?
The IUPAC name of 4-N-(5-chloro-2-methylphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine (CID 22547329) is 4-N-(5-chloro-2-methylphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine.
What is the SMILES notation for 4-N-(5-chloro-2-methylphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine?
The canonical SMILES for 4-N-(5-chloro-2-methylphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine is Cc1ccc(Cl)cc1Nc1ncnc(Nc2ccc(C(F)(F)F)cc2)c1N.
What is the InChIKey of 4-N-(5-chloro-2-methylphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine?
The InChIKey is QPQBSKWHOLPCOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3N5/c1-10-2-5-12(19)8-14(10)27-17-15(23)16(24-9-25-17)26-13-6-3-11(4-7-13)18(20,21)22/h2-9H,23H2,1H3,(H2,24,25,26,27).
What are the key properties of 4-N-(5-chloro-2-methylphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine?
4-N-(5-chloro-2-methylphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine has a molecular weight of 393.80 g/mol, XLogP of 5.53, 4 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-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine is sourced from PubChem (CID 22547329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).