2-[(4-chlorophenyl)methyl]-N-(2,4-dimethylphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C21H20ClN5 — CID 23608734

IUPAC2-[(4-chlorophenyl)methyl]-N-(2,4-dimethylphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1ccc(Nc2cc(C)nc3nc(Cc4ccc(Cl)cc4)nn23)c(C)c1
InChIInChI=1S/C21H20ClN5/c1-13-4-9-18(14(2)10-13)24-20-11-15(3)23-21-25-19(26-27(20)21)12-16-5-7-17(22)8-6-16/h4-11,24H,12H2,1-3H3
InChIKeyXOUSJCUMPGDHHB-UHFFFAOYSA-N
MW377.88 g/mol
LogP5.04
Rot. Bonds4

About 2-[(4-chlorophenyl)methyl]-N-(2,4-dimethylphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

2-[(4-chlorophenyl)methyl]-N-(2,4-dimethylphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 23608734) has the molecular formula C21H20ClN5 and a molecular weight of 377.88 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-N-(2,4-dimethylphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-N-(2,4-dimethylphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID23608734
Molecular FormulaC21H20ClN5
Molecular Weight377.88 g/mol
Exact Mass377.14
IUPAC Name2-[(4-chlorophenyl)methyl]-N-(2,4-dimethylphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1ccc(Nc2cc(C)nc3nc(Cc4ccc(Cl)cc4)nn23)c(C)c1
InChIInChI=1S/C21H20ClN5/c1-13-4-9-18(14(2)10-13)24-20-11-15(3)23-21-25-19(26-27(20)21)12-16-5-7-17(22)8-6-16/h4-11,24H,12H2,1-3H3
InChIKeyXOUSJCUMPGDHHB-UHFFFAOYSA-N
XLogP5.04
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.88
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-chloro-4-methylphenyl)-5-methyl-2-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 22431687
2-benzyl-N-(5-chloro-2-methoxyphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 23608695
N-(2,4-dimethylphenyl)-5-methyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 23608669
2-(4-chlorophenyl)-N-(2,3-dimethylphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 23608497
N-(2,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 71595069
2-ethyl-5-methyl-N-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 22432588
N-(4-chlorophenyl)-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 4909257
N-(3-chloro-4-methylphenyl)-5-methyl-2-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 23608472
N-(4-chlorophenyl)-2-(1,1-difluoroethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 51347101
2-(4-tert-butylphenyl)-N-(4-chlorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 23608530
2-[(4-chlorophenyl)methyl]-7-[4-(4-fluorophenyl)piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 23608716
N-(4-bromophenyl)-2-[(3-fluorophenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 46352593

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-N-(2,4-dimethylphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-N-(2,4-dimethylphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 23608734) is 2-[(4-chlorophenyl)methyl]-N-(2,4-dimethylphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-N-(2,4-dimethylphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-N-(2,4-dimethylphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is Cc1ccc(Nc2cc(C)nc3nc(Cc4ccc(Cl)cc4)nn23)c(C)c1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-N-(2,4-dimethylphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is XOUSJCUMPGDHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5/c1-13-4-9-18(14(2)10-13)24-20-11-15(3)23-21-25-19(26-27(20)21)12-16-5-7-17(22)8-6-16/h4-11,24H,12H2,1-3H3.
What are the key properties of 2-[(4-chlorophenyl)methyl]-N-(2,4-dimethylphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
2-[(4-chlorophenyl)methyl]-N-(2,4-dimethylphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 377.88 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-N-(2,4-dimethylphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 23608734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).