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

C26H31FN2O5 — CID 110846451

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

propan-2-yl 6-butyl-4-[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110846451) has the molecular formula C26H31FN2O5 and a molecular weight of 470.54 g/mol. Its IUPAC name is propan-2-yl 6-butyl-4-[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 6-butyl-4-[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 110846451
• Molecular Formula: C26H31FN2O5
• Molecular Weight: 470.54 g/mol
• Exact Mass: 470.22
• IUPAC Name: propan-2-yl 6-butyl-4-[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCCCC1=C(C(=O)OC(C)C)C(c2cccc(OC)c2OCc2ccc(F)cc2)NC(=O)N1
• InChI: InChI=1S/C26H31FN2O5/c1-5-6-9-20-22(25(30)34-16(2)3)23(29-26(31)28-20)19-8-7-10-21(32-4)24(19)33-15-17-11-13-18(27)14-12-17/h7-8,10-14,16,23H,5-6,9,15H2,1-4H3,(H2,28,29,31)
• InChIKey: CGIMOGZCBJMGDB-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 85.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.54
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of propan-2-yl 6-butyl-4-[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110846451) is propan-2-yl 6-butyl-4-[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

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

The canonical SMILES for propan-2-yl 6-butyl-4-[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCCC1=C(C(=O)OC(C)C)C(c2cccc(OC)c2OCc2ccc(F)cc2)NC(=O)N1.

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

The InChIKey is CGIMOGZCBJMGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN2O5/c1-5-6-9-20-22(25(30)34-16(2)3)23(29-26(31)28-20)19-8-7-10-21(32-4)24(19)33-15-17-11-13-18(27)14-12-17/h7-8,10-14,16,23H,5-6,9,15H2,1-4H3,(H2,28,29,31).

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

propan-2-yl 6-butyl-4-[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 470.54 g/mol, XLogP of 5.16, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 6-butyl-4-[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110846451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).