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

C25H29ClN2O4 — CID 110846067

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

propan-2-yl 6-butyl-4-[2-[(4-chlorophenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110846067) has the molecular formula C25H29ClN2O4 and a molecular weight of 456.97 g/mol. Its IUPAC name is propan-2-yl 6-butyl-4-[2-[(4-chlorophenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 6-butyl-4-[2-[(4-chlorophenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 110846067
• Molecular Formula: C25H29ClN2O4
• Molecular Weight: 456.97 g/mol
• Exact Mass: 456.18
• IUPAC Name: propan-2-yl 6-butyl-4-[2-[(4-chlorophenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCCCC1=C(C(=O)OC(C)C)C(c2ccccc2OCc2ccc(Cl)cc2)NC(=O)N1
• InChI: InChI=1S/C25H29ClN2O4/c1-4-5-9-20-22(24(29)32-16(2)3)23(28-25(30)27-20)19-8-6-7-10-21(19)31-15-17-11-13-18(26)14-12-17/h6-8,10-14,16,23H,4-5,9,15H2,1-3H3,(H2,27,28,30)
• InChIKey: ZDBBHUDVYFTOGL-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.97
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of propan-2-yl 6-butyl-4-[2-[(4-chlorophenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110846067) is propan-2-yl 6-butyl-4-[2-[(4-chlorophenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

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

The canonical SMILES for propan-2-yl 6-butyl-4-[2-[(4-chlorophenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCCC1=C(C(=O)OC(C)C)C(c2ccccc2OCc2ccc(Cl)cc2)NC(=O)N1.

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

The InChIKey is ZDBBHUDVYFTOGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN2O4/c1-4-5-9-20-22(24(29)32-16(2)3)23(28-25(30)27-20)19-8-6-7-10-21(19)31-15-17-11-13-18(26)14-12-17/h6-8,10-14,16,23H,4-5,9,15H2,1-3H3,(H2,27,28,30).

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

propan-2-yl 6-butyl-4-[2-[(4-chlorophenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 456.97 g/mol, XLogP of 5.67, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 6-butyl-4-[2-[(4-chlorophenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110846067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).