(3-cyanophenyl)methyl 6-[2-(3-methoxyphenyl)ethyl]-2-oxo-4-pyridin-4-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate

C27H24N4O4 — CID 143760010

IUPAC(3-cyanophenyl)methyl 6-[2-(3-methoxyphenyl)ethyl]-2-oxo-4-pyridin-4-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOc1cccc(CCC2=C(C(=O)OCc3cccc(C#N)c3)C(c3ccncc3)NC(=O)N2)c1
InChIInChI=1S/C27H24N4O4/c1-34-22-7-3-4-18(15-22)8-9-23-24(25(31-27(33)30-23)21-10-12-29-13-11-21)26(32)35-17-20-6-2-5-19(14-20)16-28/h2-7,10-15,25H,8-9,17H2,1H3,(H2,30,31,33)
InChIKeyPDTDGCQSTDSRQI-UHFFFAOYSA-N
MW468.51 g/mol
LogP3.95
Rot. Bonds8

About (3-cyanophenyl)methyl 6-[2-(3-methoxyphenyl)ethyl]-2-oxo-4-pyridin-4-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate

(3-cyanophenyl)methyl 6-[2-(3-methoxyphenyl)ethyl]-2-oxo-4-pyridin-4-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 143760010) has the molecular formula C27H24N4O4 and a molecular weight of 468.51 g/mol. Its IUPAC name is (3-cyanophenyl)methyl 6-[2-(3-methoxyphenyl)ethyl]-2-oxo-4-pyridin-4-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name(3-cyanophenyl)methyl 6-[2-(3-methoxyphenyl)ethyl]-2-oxo-4-pyridin-4-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID143760010
Molecular FormulaC27H24N4O4
Molecular Weight468.51 g/mol
Exact Mass468.18
IUPAC Name(3-cyanophenyl)methyl 6-[2-(3-methoxyphenyl)ethyl]-2-oxo-4-pyridin-4-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOc1cccc(CCC2=C(C(=O)OCc3cccc(C#N)c3)C(c3ccncc3)NC(=O)N2)c1
InChIInChI=1S/C27H24N4O4/c1-34-22-7-3-4-18(15-22)8-9-23-24(25(31-27(33)30-23)21-10-12-29-13-11-21)26(32)35-17-20-6-2-5-19(14-20)16-28/h2-7,10-15,25H,8-9,17H2,1H3,(H2,30,31,33)
InChIKeyPDTDGCQSTDSRQI-UHFFFAOYSA-N
XLogP3.95
TPSA113.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3-cyanophenyl)methyl 6-[2-(3-methoxyphenyl)ethyl]-2-oxo-4-pyridin-4-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate 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 (3-cyanophenyl)methyl 6-[2-(3-methoxyphenyl)ethyl]-2-oxo-4-pyridin-4-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of (3-cyanophenyl)methyl 6-[2-(3-methoxyphenyl)ethyl]-2-oxo-4-pyridin-4-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 143760010) is (3-cyanophenyl)methyl 6-[2-(3-methoxyphenyl)ethyl]-2-oxo-4-pyridin-4-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for (3-cyanophenyl)methyl 6-[2-(3-methoxyphenyl)ethyl]-2-oxo-4-pyridin-4-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for (3-cyanophenyl)methyl 6-[2-(3-methoxyphenyl)ethyl]-2-oxo-4-pyridin-4-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is COc1cccc(CCC2=C(C(=O)OCc3cccc(C#N)c3)C(c3ccncc3)NC(=O)N2)c1.
What is the InChIKey of (3-cyanophenyl)methyl 6-[2-(3-methoxyphenyl)ethyl]-2-oxo-4-pyridin-4-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is PDTDGCQSTDSRQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O4/c1-34-22-7-3-4-18(15-22)8-9-23-24(25(31-27(33)30-23)21-10-12-29-13-11-21)26(32)35-17-20-6-2-5-19(14-20)16-28/h2-7,10-15,25H,8-9,17H2,1H3,(H2,30,31,33).
What are the key properties of (3-cyanophenyl)methyl 6-[2-(3-methoxyphenyl)ethyl]-2-oxo-4-pyridin-4-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
(3-cyanophenyl)methyl 6-[2-(3-methoxyphenyl)ethyl]-2-oxo-4-pyridin-4-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 468.51 g/mol, XLogP of 3.95, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyanophenyl)methyl 6-[2-(3-methoxyphenyl)ethyl]-2-oxo-4-pyridin-4-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 143760010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).