6-chloro-2-[(3,4-dimethoxyphenyl)methylamino]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C15H16ClN5O3 — CID 666029

IUPAC6-chloro-2-[(3,4-dimethoxyphenyl)methylamino]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCOc1ccc(CNc2nc3nc(C)c(Cl)c(=O)n3[nH]2)cc1OC
InChIInChI=1S/C15H16ClN5O3/c1-8-12(16)13(22)21-15(18-8)19-14(20-21)17-7-9-4-5-10(23-2)11(6-9)24-3/h4-6H,7H2,1-3H3,(H2,17,18,19,20)
InChIKeyRLKRICQDTPAUQF-UHFFFAOYSA-N
MW349.78 g/mol
LogP2.01
Rot. Bonds5

About 6-chloro-2-[(3,4-dimethoxyphenyl)methylamino]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

6-chloro-2-[(3,4-dimethoxyphenyl)methylamino]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 666029) has the molecular formula C15H16ClN5O3 and a molecular weight of 349.78 g/mol. Its IUPAC name is 6-chloro-2-[(3,4-dimethoxyphenyl)methylamino]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-chloro-2-[(3,4-dimethoxyphenyl)methylamino]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID666029
Molecular FormulaC15H16ClN5O3
Molecular Weight349.78 g/mol
Exact Mass349.09
IUPAC Name6-chloro-2-[(3,4-dimethoxyphenyl)methylamino]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCOc1ccc(CNc2nc3nc(C)c(Cl)c(=O)n3[nH]2)cc1OC
InChIInChI=1S/C15H16ClN5O3/c1-8-12(16)13(22)21-15(18-8)19-14(20-21)17-7-9-4-5-10(23-2)11(6-9)24-3/h4-6H,7H2,1-3H3,(H2,17,18,19,20)
InChIKeyRLKRICQDTPAUQF-UHFFFAOYSA-N
XLogP2.01
TPSA93.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.78
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-chloro-2-[(3,4-dimethoxyphenyl)methylamino]-5-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

Related Compounds

N-(6-chloro-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3,4-dimethoxybenzamide
CID 23607384
6-chloro-5-methyl-2-[(2-methylphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 1243494
6-chloro-2-[(2-chloro-6-fluorophenyl)methylamino]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 2034860
5-[(5-chloro-2-methoxyanilino)methyl]-2-[(4-methoxyphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 50747438
2-[(3-bromophenyl)methylamino]-5,6-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 1266216
6-ethyl-5-methyl-2-[(4-propan-2-ylphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 46263240
5-[(4-chloroanilino)methyl]-2-[(4-methoxyphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 53208005
4-[(3,4-dimethoxyphenyl)methylamino]-2-methyl-1H-pyrimidin-6-one
CID 136974051
N-[(3,4-dimethoxyphenyl)methyl]-5-methyl-1,2-oxazol-3-amine
CID 75355483
2-[(3-chlorophenyl)methylamino]-5-ethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 23610648
6-N-[2-[[4,6-bis[(3,4-dimethoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]ethyl]-2-N,4-N-bis[(3,4-dimethoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine
CID 177395359
2-[(3,4-dimethoxyphenyl)methylamino]-4-pyridin-4-yl-1H-pyrimidin-6-one
CID 135484550

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[(3,4-dimethoxyphenyl)methylamino]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 6-chloro-2-[(3,4-dimethoxyphenyl)methylamino]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 666029) is 6-chloro-2-[(3,4-dimethoxyphenyl)methylamino]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 6-chloro-2-[(3,4-dimethoxyphenyl)methylamino]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 6-chloro-2-[(3,4-dimethoxyphenyl)methylamino]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is COc1ccc(CNc2nc3nc(C)c(Cl)c(=O)n3[nH]2)cc1OC.
What is the InChIKey of 6-chloro-2-[(3,4-dimethoxyphenyl)methylamino]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is RLKRICQDTPAUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN5O3/c1-8-12(16)13(22)21-15(18-8)19-14(20-21)17-7-9-4-5-10(23-2)11(6-9)24-3/h4-6H,7H2,1-3H3,(H2,17,18,19,20).
What are the key properties of 6-chloro-2-[(3,4-dimethoxyphenyl)methylamino]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
6-chloro-2-[(3,4-dimethoxyphenyl)methylamino]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 349.78 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[(3,4-dimethoxyphenyl)methylamino]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 666029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).