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

C23H25ClN2O4 — CID 110846114

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

methyl 6-butyl-4-[2-[(2-chlorophenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110846114) has the molecular formula C23H25ClN2O4 and a molecular weight of 428.92 g/mol. Its IUPAC name is methyl 6-butyl-4-[2-[(2-chlorophenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 6-butyl-4-[2-[(2-chlorophenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 110846114
• Molecular Formula: C23H25ClN2O4
• Molecular Weight: 428.92 g/mol
• Exact Mass: 428.15
• IUPAC Name: methyl 6-butyl-4-[2-[(2-chlorophenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCCCC1=C(C(=O)OC)C(c2ccccc2OCc2ccccc2Cl)NC(=O)N1
• InChI: InChI=1S/C23H25ClN2O4/c1-3-4-12-18-20(22(27)29-2)21(26-23(28)25-18)16-10-6-8-13-19(16)30-14-15-9-5-7-11-17(15)24/h5-11,13,21H,3-4,12,14H2,1-2H3,(H2,25,26,28)
• InChIKey: QQEOQBCHAZUAJW-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.92
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of methyl 6-butyl-4-[2-[(2-chlorophenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110846114) is methyl 6-butyl-4-[2-[(2-chlorophenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

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

The canonical SMILES for methyl 6-butyl-4-[2-[(2-chlorophenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCCC1=C(C(=O)OC)C(c2ccccc2OCc2ccccc2Cl)NC(=O)N1.

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

The InChIKey is QQEOQBCHAZUAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O4/c1-3-4-12-18-20(22(27)29-2)21(26-23(28)25-18)16-10-6-8-13-19(16)30-14-15-9-5-7-11-17(15)24/h5-11,13,21H,3-4,12,14H2,1-2H3,(H2,25,26,28).

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

methyl 6-butyl-4-[2-[(2-chlorophenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 428.92 g/mol, XLogP of 4.89, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-butyl-4-[2-[(2-chlorophenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110846114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).