2,6-dimethyl-3-[[4-[5-phenyl-2-(2H-triazol-4-yl)phenyl]phenyl]methyl]pyrimidin-4-one

C27H23N5O — CID 167558620

IUPAC2,6-dimethyl-3-[[4-[5-phenyl-2-(2H-triazol-4-yl)phenyl]phenyl]methyl]pyrimidin-4-one
SMILESCc1cc(=O)n(Cc2ccc(-c3cc(-c4ccccc4)ccc3-c3cn[nH]n3)cc2)c(C)n1
InChIInChI=1S/C27H23N5O/c1-18-14-27(33)32(19(2)29-18)17-20-8-10-22(11-9-20)25-15-23(21-6-4-3-5-7-21)12-13-24(25)26-16-28-31-30-26/h3-16H,17H2,1-2H3,(H,28,30,31)
InChIKeyVBJLIYOQUVVXGQ-UHFFFAOYSA-N
MW433.52 g/mol
LogP5.03
Rot. Bonds5

About 2,6-dimethyl-3-[[4-[5-phenyl-2-(2H-triazol-4-yl)phenyl]phenyl]methyl]pyrimidin-4-one

2,6-dimethyl-3-[[4-[5-phenyl-2-(2H-triazol-4-yl)phenyl]phenyl]methyl]pyrimidin-4-one (PubChem CID 167558620) has the molecular formula C27H23N5O and a molecular weight of 433.52 g/mol. Its IUPAC name is 2,6-dimethyl-3-[[4-[5-phenyl-2-(2H-triazol-4-yl)phenyl]phenyl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name2,6-dimethyl-3-[[4-[5-phenyl-2-(2H-triazol-4-yl)phenyl]phenyl]methyl]pyrimidin-4-one
PubChem CID167558620
Molecular FormulaC27H23N5O
Molecular Weight433.52 g/mol
Exact Mass433.19
IUPAC Name2,6-dimethyl-3-[[4-[5-phenyl-2-(2H-triazol-4-yl)phenyl]phenyl]methyl]pyrimidin-4-one
SMILESCc1cc(=O)n(Cc2ccc(-c3cc(-c4ccccc4)ccc3-c3cn[nH]n3)cc2)c(C)n1
InChIInChI=1S/C27H23N5O/c1-18-14-27(33)32(19(2)29-18)17-20-8-10-22(11-9-20)25-15-23(21-6-4-3-5-7-21)12-13-24(25)26-16-28-31-30-26/h3-16H,17H2,1-2H3,(H,28,30,31)
InChIKeyVBJLIYOQUVVXGQ-UHFFFAOYSA-N
XLogP5.03
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.52
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2,6-dimethyl-3-[[4-[5-phenyl-2-(2H-triazol-4-yl)phenyl]phenyl]methyl]pyrimidin-4-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 2,6-dimethyl-3-[[4-[5-phenyl-2-(2H-triazol-4-yl)phenyl]phenyl]methyl]pyrimidin-4-one?
The IUPAC name of 2,6-dimethyl-3-[[4-[5-phenyl-2-(2H-triazol-4-yl)phenyl]phenyl]methyl]pyrimidin-4-one (CID 167558620) is 2,6-dimethyl-3-[[4-[5-phenyl-2-(2H-triazol-4-yl)phenyl]phenyl]methyl]pyrimidin-4-one.
What is the SMILES notation for 2,6-dimethyl-3-[[4-[5-phenyl-2-(2H-triazol-4-yl)phenyl]phenyl]methyl]pyrimidin-4-one?
The canonical SMILES for 2,6-dimethyl-3-[[4-[5-phenyl-2-(2H-triazol-4-yl)phenyl]phenyl]methyl]pyrimidin-4-one is Cc1cc(=O)n(Cc2ccc(-c3cc(-c4ccccc4)ccc3-c3cn[nH]n3)cc2)c(C)n1.
What is the InChIKey of 2,6-dimethyl-3-[[4-[5-phenyl-2-(2H-triazol-4-yl)phenyl]phenyl]methyl]pyrimidin-4-one?
The InChIKey is VBJLIYOQUVVXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O/c1-18-14-27(33)32(19(2)29-18)17-20-8-10-22(11-9-20)25-15-23(21-6-4-3-5-7-21)12-13-24(25)26-16-28-31-30-26/h3-16H,17H2,1-2H3,(H,28,30,31).
What are the key properties of 2,6-dimethyl-3-[[4-[5-phenyl-2-(2H-triazol-4-yl)phenyl]phenyl]methyl]pyrimidin-4-one?
2,6-dimethyl-3-[[4-[5-phenyl-2-(2H-triazol-4-yl)phenyl]phenyl]methyl]pyrimidin-4-one has a molecular weight of 433.52 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-3-[[4-[5-phenyl-2-(2H-triazol-4-yl)phenyl]phenyl]methyl]pyrimidin-4-one is sourced from PubChem (CID 167558620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).