4-(2,4-dioxo-6-phenyl-1H-pyrimidin-3-yl)-5-methoxy-2-(2-methylphenoxy)benzonitrile

C25H19N3O4 — CID 156716077

IUPAC4-(2,4-dioxo-6-phenyl-1H-pyrimidin-3-yl)-5-methoxy-2-(2-methylphenoxy)benzonitrile
SMILESCOc1cc(C#N)c(Oc2ccccc2C)cc1-n1c(=O)cc(-c2ccccc2)[nH]c1=O
InChIInChI=1S/C25H19N3O4/c1-16-8-6-7-11-21(16)32-22-14-20(23(31-2)12-18(22)15-26)28-24(29)13-19(27-25(28)30)17-9-4-3-5-10-17/h3-14H,1-2H3,(H,27,30)
InChIKeyGNWIZFLBPGLXJL-UHFFFAOYSA-N
MW425.44 g/mol
LogP4.17
Rot. Bonds5

About 4-(2,4-dioxo-6-phenyl-1H-pyrimidin-3-yl)-5-methoxy-2-(2-methylphenoxy)benzonitrile

4-(2,4-dioxo-6-phenyl-1H-pyrimidin-3-yl)-5-methoxy-2-(2-methylphenoxy)benzonitrile (PubChem CID 156716077) has the molecular formula C25H19N3O4 and a molecular weight of 425.44 g/mol. Its IUPAC name is 4-(2,4-dioxo-6-phenyl-1H-pyrimidin-3-yl)-5-methoxy-2-(2-methylphenoxy)benzonitrile.

Molecular Properties

Compound Name4-(2,4-dioxo-6-phenyl-1H-pyrimidin-3-yl)-5-methoxy-2-(2-methylphenoxy)benzonitrile
PubChem CID156716077
Molecular FormulaC25H19N3O4
Molecular Weight425.44 g/mol
Exact Mass425.14
IUPAC Name4-(2,4-dioxo-6-phenyl-1H-pyrimidin-3-yl)-5-methoxy-2-(2-methylphenoxy)benzonitrile
SMILESCOc1cc(C#N)c(Oc2ccccc2C)cc1-n1c(=O)cc(-c2ccccc2)[nH]c1=O
InChIInChI=1S/C25H19N3O4/c1-16-8-6-7-11-21(16)32-22-14-20(23(31-2)12-18(22)15-26)28-24(29)13-19(27-25(28)30)17-9-4-3-5-10-17/h3-14H,1-2H3,(H,27,30)
InChIKeyGNWIZFLBPGLXJL-UHFFFAOYSA-N
XLogP4.17
TPSA97.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(2,4-dioxo-6-phenyl-1H-pyrimidin-3-yl)-5-methoxy-2-(2-methylphenoxy)benzonitrile 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 4-(2,4-dioxo-6-phenyl-1H-pyrimidin-3-yl)-5-methoxy-2-(2-methylphenoxy)benzonitrile?
The IUPAC name of 4-(2,4-dioxo-6-phenyl-1H-pyrimidin-3-yl)-5-methoxy-2-(2-methylphenoxy)benzonitrile (CID 156716077) is 4-(2,4-dioxo-6-phenyl-1H-pyrimidin-3-yl)-5-methoxy-2-(2-methylphenoxy)benzonitrile.
What is the SMILES notation for 4-(2,4-dioxo-6-phenyl-1H-pyrimidin-3-yl)-5-methoxy-2-(2-methylphenoxy)benzonitrile?
The canonical SMILES for 4-(2,4-dioxo-6-phenyl-1H-pyrimidin-3-yl)-5-methoxy-2-(2-methylphenoxy)benzonitrile is COc1cc(C#N)c(Oc2ccccc2C)cc1-n1c(=O)cc(-c2ccccc2)[nH]c1=O.
What is the InChIKey of 4-(2,4-dioxo-6-phenyl-1H-pyrimidin-3-yl)-5-methoxy-2-(2-methylphenoxy)benzonitrile?
The InChIKey is GNWIZFLBPGLXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O4/c1-16-8-6-7-11-21(16)32-22-14-20(23(31-2)12-18(22)15-26)28-24(29)13-19(27-25(28)30)17-9-4-3-5-10-17/h3-14H,1-2H3,(H,27,30).
What are the key properties of 4-(2,4-dioxo-6-phenyl-1H-pyrimidin-3-yl)-5-methoxy-2-(2-methylphenoxy)benzonitrile?
4-(2,4-dioxo-6-phenyl-1H-pyrimidin-3-yl)-5-methoxy-2-(2-methylphenoxy)benzonitrile has a molecular weight of 425.44 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dioxo-6-phenyl-1H-pyrimidin-3-yl)-5-methoxy-2-(2-methylphenoxy)benzonitrile is sourced from PubChem (CID 156716077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).