6-[(2,5-dimethylphenyl)methyl]-3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one

C21H21N5O — CID 3236495

IUPAC6-[(2,5-dimethylphenyl)methyl]-3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
SMILESCc1ccc(Cn2nnc3c(=O)n(Cc4cc(C)ccc4C)cnc32)cc1
InChIInChI=1S/C21H21N5O/c1-14-5-8-17(9-6-14)11-26-20-19(23-24-26)21(27)25(13-22-20)12-18-10-15(2)4-7-16(18)3/h4-10,13H,11-12H2,1-3H3
InChIKeyWCUUOSBFHCAEGY-UHFFFAOYSA-N
MW359.43 g/mol
LogP3.01
Rot. Bonds4

About 6-[(2,5-dimethylphenyl)methyl]-3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one

6-[(2,5-dimethylphenyl)methyl]-3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one (PubChem CID 3236495) has the molecular formula C21H21N5O and a molecular weight of 359.43 g/mol. Its IUPAC name is 6-[(2,5-dimethylphenyl)methyl]-3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-[(2,5-dimethylphenyl)methyl]-3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
PubChem CID3236495
Molecular FormulaC21H21N5O
Molecular Weight359.43 g/mol
Exact Mass359.17
IUPAC Name6-[(2,5-dimethylphenyl)methyl]-3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
SMILESCc1ccc(Cn2nnc3c(=O)n(Cc4cc(C)ccc4C)cnc32)cc1
InChIInChI=1S/C21H21N5O/c1-14-5-8-17(9-6-14)11-26-20-19(23-24-26)21(27)25(13-22-20)12-18-10-15(2)4-7-16(18)3/h4-10,13H,11-12H2,1-3H3
InChIKeyWCUUOSBFHCAEGY-UHFFFAOYSA-N
XLogP3.01
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(2,5-dimethylphenyl)methyl]-3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 6-[(2,5-dimethylphenyl)methyl]-3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one (CID 3236495) is 6-[(2,5-dimethylphenyl)methyl]-3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 6-[(2,5-dimethylphenyl)methyl]-3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 6-[(2,5-dimethylphenyl)methyl]-3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one is Cc1ccc(Cn2nnc3c(=O)n(Cc4cc(C)ccc4C)cnc32)cc1.
What is the InChIKey of 6-[(2,5-dimethylphenyl)methyl]-3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is WCUUOSBFHCAEGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O/c1-14-5-8-17(9-6-14)11-26-20-19(23-24-26)21(27)25(13-22-20)12-18-10-15(2)4-7-16(18)3/h4-10,13H,11-12H2,1-3H3.
What are the key properties of 6-[(2,5-dimethylphenyl)methyl]-3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one?
6-[(2,5-dimethylphenyl)methyl]-3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 359.43 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,5-dimethylphenyl)methyl]-3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 3236495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).