N-[(2,5-dimethylphenyl)methyl]-7-oxo-3-(oxolan-2-ylmethyl)-6H-triazolo[4,5-d]pyrimidine-5-carboxamide

C19H22N6O3 — CID 135686036

IUPACN-[(2,5-dimethylphenyl)methyl]-7-oxo-3-(oxolan-2-ylmethyl)-6H-triazolo[4,5-d]pyrimidine-5-carboxamide
SMILESCc1ccc(C)c(CNC(=O)c2nc3c(nnn3CC3CCCO3)c(=O)[nH]2)c1
InChIInChI=1S/C19H22N6O3/c1-11-5-6-12(2)13(8-11)9-20-19(27)16-21-17-15(18(26)22-16)23-24-25(17)10-14-4-3-7-28-14/h5-6,8,14H,3-4,7,9-10H2,1-2H3,(H,20,27)(H,21,22,26)
InChIKeyLVKLXTBFKGTAOR-UHFFFAOYSA-N
MW382.42 g/mol
LogP1.24
Rot. Bonds5

About N-[(2,5-dimethylphenyl)methyl]-7-oxo-3-(oxolan-2-ylmethyl)-6H-triazolo[4,5-d]pyrimidine-5-carboxamide

N-[(2,5-dimethylphenyl)methyl]-7-oxo-3-(oxolan-2-ylmethyl)-6H-triazolo[4,5-d]pyrimidine-5-carboxamide (PubChem CID 135686036) has the molecular formula C19H22N6O3 and a molecular weight of 382.42 g/mol. Its IUPAC name is N-[(2,5-dimethylphenyl)methyl]-7-oxo-3-(oxolan-2-ylmethyl)-6H-triazolo[4,5-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(2,5-dimethylphenyl)methyl]-7-oxo-3-(oxolan-2-ylmethyl)-6H-triazolo[4,5-d]pyrimidine-5-carboxamide
PubChem CID135686036
Molecular FormulaC19H22N6O3
Molecular Weight382.42 g/mol
Exact Mass382.18
IUPAC NameN-[(2,5-dimethylphenyl)methyl]-7-oxo-3-(oxolan-2-ylmethyl)-6H-triazolo[4,5-d]pyrimidine-5-carboxamide
SMILESCc1ccc(C)c(CNC(=O)c2nc3c(nnn3CC3CCCO3)c(=O)[nH]2)c1
InChIInChI=1S/C19H22N6O3/c1-11-5-6-12(2)13(8-11)9-20-19(27)16-21-17-15(18(26)22-16)23-24-25(17)10-14-4-3-7-28-14/h5-6,8,14H,3-4,7,9-10H2,1-2H3,(H,20,27)(H,21,22,26)
InChIKeyLVKLXTBFKGTAOR-UHFFFAOYSA-N
XLogP1.24
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(2,5-dimethylphenyl)methyl]-7-oxo-3-(oxolan-2-ylmethyl)-6H-triazolo[4,5-d]pyrimidine-5-carboxamide 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 N-[(2,5-dimethylphenyl)methyl]-7-oxo-3-(oxolan-2-ylmethyl)-6H-triazolo[4,5-d]pyrimidine-5-carboxamide?
The IUPAC name of N-[(2,5-dimethylphenyl)methyl]-7-oxo-3-(oxolan-2-ylmethyl)-6H-triazolo[4,5-d]pyrimidine-5-carboxamide (CID 135686036) is N-[(2,5-dimethylphenyl)methyl]-7-oxo-3-(oxolan-2-ylmethyl)-6H-triazolo[4,5-d]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[(2,5-dimethylphenyl)methyl]-7-oxo-3-(oxolan-2-ylmethyl)-6H-triazolo[4,5-d]pyrimidine-5-carboxamide?
The canonical SMILES for N-[(2,5-dimethylphenyl)methyl]-7-oxo-3-(oxolan-2-ylmethyl)-6H-triazolo[4,5-d]pyrimidine-5-carboxamide is Cc1ccc(C)c(CNC(=O)c2nc3c(nnn3CC3CCCO3)c(=O)[nH]2)c1.
What is the InChIKey of N-[(2,5-dimethylphenyl)methyl]-7-oxo-3-(oxolan-2-ylmethyl)-6H-triazolo[4,5-d]pyrimidine-5-carboxamide?
The InChIKey is LVKLXTBFKGTAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O3/c1-11-5-6-12(2)13(8-11)9-20-19(27)16-21-17-15(18(26)22-16)23-24-25(17)10-14-4-3-7-28-14/h5-6,8,14H,3-4,7,9-10H2,1-2H3,(H,20,27)(H,21,22,26).
What are the key properties of N-[(2,5-dimethylphenyl)methyl]-7-oxo-3-(oxolan-2-ylmethyl)-6H-triazolo[4,5-d]pyrimidine-5-carboxamide?
N-[(2,5-dimethylphenyl)methyl]-7-oxo-3-(oxolan-2-ylmethyl)-6H-triazolo[4,5-d]pyrimidine-5-carboxamide has a molecular weight of 382.42 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dimethylphenyl)methyl]-7-oxo-3-(oxolan-2-ylmethyl)-6H-triazolo[4,5-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 135686036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).