2-[(4-chlorophenyl)methylamino]-5-[[(2S)-2-methylpiperidin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C19H23ClN6O — CID 98242991

IUPAC2-[(4-chlorophenyl)methylamino]-5-[[(2S)-2-methylpiperidin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESC[C@H]1CCCCN1Cc1cc(=O)n2[nH]c(NCc3ccc(Cl)cc3)nc2n1
InChIInChI=1S/C19H23ClN6O/c1-13-4-2-3-9-25(13)12-16-10-17(27)26-19(22-16)23-18(24-26)21-11-14-5-7-15(20)8-6-14/h5-8,10,13H,2-4,9,11-12H2,1H3,(H2,21,22,23,24)/t13-/m0/s1
InChIKeyCMJDZFMSMDIZGG-ZDUSSCGKSA-N
MW386.89 g/mol
LogP3.06
Rot. Bonds5

About 2-[(4-chlorophenyl)methylamino]-5-[[(2S)-2-methylpiperidin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

2-[(4-chlorophenyl)methylamino]-5-[[(2S)-2-methylpiperidin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 98242991) has the molecular formula C19H23ClN6O and a molecular weight of 386.89 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylamino]-5-[[(2S)-2-methylpiperidin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylamino]-5-[[(2S)-2-methylpiperidin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID98242991
Molecular FormulaC19H23ClN6O
Molecular Weight386.89 g/mol
Exact Mass386.16
IUPAC Name2-[(4-chlorophenyl)methylamino]-5-[[(2S)-2-methylpiperidin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESC[C@H]1CCCCN1Cc1cc(=O)n2[nH]c(NCc3ccc(Cl)cc3)nc2n1
InChIInChI=1S/C19H23ClN6O/c1-13-4-2-3-9-25(13)12-16-10-17(27)26-19(22-16)23-18(24-26)21-11-14-5-7-15(20)8-6-14/h5-8,10,13H,2-4,9,11-12H2,1H3,(H2,21,22,23,24)/t13-/m0/s1
InChIKeyCMJDZFMSMDIZGG-ZDUSSCGKSA-N
XLogP3.06
TPSA78.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.89
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(4-chlorophenyl)methylamino]-5-[[(2S)-2-methylpiperidin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylamino]-5-[[(2S)-2-methylpiperidin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-[(4-chlorophenyl)methylamino]-5-[[(2S)-2-methylpiperidin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 98242991) is 2-[(4-chlorophenyl)methylamino]-5-[[(2S)-2-methylpiperidin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-[(4-chlorophenyl)methylamino]-5-[[(2S)-2-methylpiperidin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-[(4-chlorophenyl)methylamino]-5-[[(2S)-2-methylpiperidin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is C[C@H]1CCCCN1Cc1cc(=O)n2[nH]c(NCc3ccc(Cl)cc3)nc2n1.
What is the InChIKey of 2-[(4-chlorophenyl)methylamino]-5-[[(2S)-2-methylpiperidin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is CMJDZFMSMDIZGG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H23ClN6O/c1-13-4-2-3-9-25(13)12-16-10-17(27)26-19(22-16)23-18(24-26)21-11-14-5-7-15(20)8-6-14/h5-8,10,13H,2-4,9,11-12H2,1H3,(H2,21,22,23,24)/t13-/m0/s1.
What are the key properties of 2-[(4-chlorophenyl)methylamino]-5-[[(2S)-2-methylpiperidin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-[(4-chlorophenyl)methylamino]-5-[[(2S)-2-methylpiperidin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 386.89 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylamino]-5-[[(2S)-2-methylpiperidin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 98242991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).