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

C28H22ClN3O5 — CID 91542349

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

(3-chlorophenyl)methyl 4-[2-(1,3-benzodioxol-5-yl)ethyl]-6-(3-cyanophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 91542349) has the molecular formula C28H22ClN3O5 and a molecular weight of 515.95 g/mol. Its IUPAC name is (3-chlorophenyl)methyl 4-[2-(1,3-benzodioxol-5-yl)ethyl]-6-(3-cyanophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: (3-chlorophenyl)methyl 4-[2-(1,3-benzodioxol-5-yl)ethyl]-6-(3-cyanophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 91542349
• Molecular Formula: C28H22ClN3O5
• Molecular Weight: 515.95 g/mol
• Exact Mass: 515.12
• IUPAC Name: (3-chlorophenyl)methyl 4-[2-(1,3-benzodioxol-5-yl)ethyl]-6-(3-cyanophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: N#Cc1cccc(C2NC(=O)N=C(CCc3ccc4c(c3)OCO4)C2C(=O)OCc2cccc(Cl)c2)c1
• InChI: InChI=1S/C28H22ClN3O5/c29-21-6-2-4-19(12-21)15-35-27(33)25-22(9-7-17-8-10-23-24(13-17)37-16-36-23)31-28(34)32-26(25)20-5-1-3-18(11-20)14-30/h1-6,8,10-13,25-26H,7,9,15-16H2,(H,32,34)
• InChIKey: HAOVTTDWPCJHRS-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 110.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.95
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)methyl 4-[2-(1,3-benzodioxol-5-yl)ethyl]-6-(3-cyanophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of (3-chlorophenyl)methyl 4-[2-(1,3-benzodioxol-5-yl)ethyl]-6-(3-cyanophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate (CID 91542349) is (3-chlorophenyl)methyl 4-[2-(1,3-benzodioxol-5-yl)ethyl]-6-(3-cyanophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for (3-chlorophenyl)methyl 4-[2-(1,3-benzodioxol-5-yl)ethyl]-6-(3-cyanophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for (3-chlorophenyl)methyl 4-[2-(1,3-benzodioxol-5-yl)ethyl]-6-(3-cyanophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate is N#Cc1cccc(C2NC(=O)N=C(CCc3ccc4c(c3)OCO4)C2C(=O)OCc2cccc(Cl)c2)c1.

What is the InChIKey of (3-chlorophenyl)methyl 4-[2-(1,3-benzodioxol-5-yl)ethyl]-6-(3-cyanophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is HAOVTTDWPCJHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClN3O5/c29-21-6-2-4-19(12-21)15-35-27(33)25-22(9-7-17-8-10-23-24(13-17)37-16-36-23)31-28(34)32-26(25)20-5-1-3-18(11-20)14-30/h1-6,8,10-13,25-26H,7,9,15-16H2,(H,32,34).

What are the key properties of (3-chlorophenyl)methyl 4-[2-(1,3-benzodioxol-5-yl)ethyl]-6-(3-cyanophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?

(3-chlorophenyl)methyl 4-[2-(1,3-benzodioxol-5-yl)ethyl]-6-(3-cyanophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 515.95 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3-chlorophenyl)methyl 4-[2-(1,3-benzodioxol-5-yl)ethyl]-6-(3-cyanophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 91542349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).