benzyl 4-[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C27H25ClN2O5 — CID 110846779

About benzyl 4-[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

benzyl 4-[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110846779) has the molecular formula C27H25ClN2O5 and a molecular weight of 492.96 g/mol. Its IUPAC name is benzyl 4-[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 110846779
• Molecular Formula: C27H25ClN2O5
• Molecular Weight: 492.96 g/mol
• Exact Mass: 492.15
• IUPAC Name: benzyl 4-[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: COc1cccc(C2NC(=O)NC(C)=C2C(=O)OCc2ccccc2)c1OCc1cccc(Cl)c1
• InChI: InChI=1S/C27H25ClN2O5/c1-17-23(26(31)35-15-18-8-4-3-5-9-18)24(30-27(32)29-17)21-12-7-13-22(33-2)25(21)34-16-19-10-6-11-20(28)14-19/h3-14,24H,15-16H2,1-2H3,(H2,29,30,32)
• InChIKey: UESWBRZWMJEHHH-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 85.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.96
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of benzyl 4-[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110846779) is benzyl 4-[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for benzyl 4-[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for benzyl 4-[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is COc1cccc(C2NC(=O)NC(C)=C2C(=O)OCc2ccccc2)c1OCc1cccc(Cl)c1.

What is the InChIKey of benzyl 4-[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is UESWBRZWMJEHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN2O5/c1-17-23(26(31)35-15-18-8-4-3-5-9-18)24(30-27(32)29-17)21-12-7-13-22(33-2)25(21)34-16-19-10-6-11-20(28)14-19/h3-14,24H,15-16H2,1-2H3,(H2,29,30,32).

What are the key properties of benzyl 4-[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

benzyl 4-[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 492.96 g/mol, XLogP of 5.30, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110846779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).