6-chloro-5,7-dimethyl-N-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine

C15H16ClN5 — CID 3940076

IUPAC6-chloro-5,7-dimethyl-N-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
SMILESCc1ccc(CNc2nc3nc(C)c(Cl)c(C)n3n2)cc1
InChIInChI=1S/C15H16ClN5/c1-9-4-6-12(7-5-9)8-17-14-19-15-18-10(2)13(16)11(3)21(15)20-14/h4-7H,8H2,1-3H3,(H,17,20)
InChIKeyOBUMHFMTKCSHCU-UHFFFAOYSA-N
MW301.78 g/mol
LogP3.32
Rot. Bonds3

About 6-chloro-5,7-dimethyl-N-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine

6-chloro-5,7-dimethyl-N-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine (PubChem CID 3940076) has the molecular formula C15H16ClN5 and a molecular weight of 301.78 g/mol. Its IUPAC name is 6-chloro-5,7-dimethyl-N-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine.

Molecular Properties

Compound Name6-chloro-5,7-dimethyl-N-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
PubChem CID3940076
Molecular FormulaC15H16ClN5
Molecular Weight301.78 g/mol
Exact Mass301.11
IUPAC Name6-chloro-5,7-dimethyl-N-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
SMILESCc1ccc(CNc2nc3nc(C)c(Cl)c(C)n3n2)cc1
InChIInChI=1S/C15H16ClN5/c1-9-4-6-12(7-5-9)8-17-14-19-15-18-10(2)13(16)11(3)21(15)20-14/h4-7H,8H2,1-3H3,(H,17,20)
InChIKeyOBUMHFMTKCSHCU-UHFFFAOYSA-N
XLogP3.32
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.78
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5,7-dimethyl-N-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
The IUPAC name of 6-chloro-5,7-dimethyl-N-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine (CID 3940076) is 6-chloro-5,7-dimethyl-N-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine.
What is the SMILES notation for 6-chloro-5,7-dimethyl-N-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
The canonical SMILES for 6-chloro-5,7-dimethyl-N-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine is Cc1ccc(CNc2nc3nc(C)c(Cl)c(C)n3n2)cc1.
What is the InChIKey of 6-chloro-5,7-dimethyl-N-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
The InChIKey is OBUMHFMTKCSHCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN5/c1-9-4-6-12(7-5-9)8-17-14-19-15-18-10(2)13(16)11(3)21(15)20-14/h4-7H,8H2,1-3H3,(H,17,20).
What are the key properties of 6-chloro-5,7-dimethyl-N-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
6-chloro-5,7-dimethyl-N-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine has a molecular weight of 301.78 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5,7-dimethyl-N-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine is sourced from PubChem (CID 3940076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).