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

C25H29ClN2O5 — CID 110847266

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

methyl 6-butyl-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110847266) has the molecular formula C25H29ClN2O5 and a molecular weight of 472.97 g/mol. Its IUPAC name is methyl 6-butyl-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 6-butyl-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 110847266
• Molecular Formula: C25H29ClN2O5
• Molecular Weight: 472.97 g/mol
• Exact Mass: 472.18
• IUPAC Name: methyl 6-butyl-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCCCC1=C(C(=O)OC)C(c2ccc(OCc3ccccc3Cl)c(OCC)c2)NC(=O)N1
• InChI: InChI=1S/C25H29ClN2O5/c1-4-6-11-19-22(24(29)31-3)23(28-25(30)27-19)16-12-13-20(21(14-16)32-5-2)33-15-17-9-7-8-10-18(17)26/h7-10,12-14,23H,4-6,11,15H2,1-3H3,(H2,27,28,30)
• InChIKey: PPDYSTWPLJCXAQ-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 85.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.97
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of methyl 6-butyl-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110847266) is methyl 6-butyl-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

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

The canonical SMILES for methyl 6-butyl-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCCC1=C(C(=O)OC)C(c2ccc(OCc3ccccc3Cl)c(OCC)c2)NC(=O)N1.

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

The InChIKey is PPDYSTWPLJCXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN2O5/c1-4-6-11-19-22(24(29)31-3)23(28-25(30)27-19)16-12-13-20(21(14-16)32-5-2)33-15-17-9-7-8-10-18(17)26/h7-10,12-14,23H,4-6,11,15H2,1-3H3,(H2,27,28,30).

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

methyl 6-butyl-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 472.97 g/mol, XLogP of 5.29, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-butyl-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110847266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).