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

C25H29ClN2O5 — CID 110846849

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

propan-2-yl 4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110846849) has the molecular formula C25H29ClN2O5 and a molecular weight of 472.97 g/mol. Its IUPAC name is propan-2-yl 4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 110846849
• Molecular Formula: C25H29ClN2O5
• Molecular Weight: 472.97 g/mol
• Exact Mass: 472.18
• IUPAC Name: propan-2-yl 4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCCC1=C(C(=O)OC(C)C)C(c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)NC(=O)N1
• InChI: InChI=1S/C25H29ClN2O5/c1-5-6-19-22(24(29)33-15(2)3)23(28-25(30)27-19)17-9-12-20(21(13-17)31-4)32-14-16-7-10-18(26)11-8-16/h7-13,15,23H,5-6,14H2,1-4H3,(H2,27,28,30)
• InChIKey: XKUGOABXBBGHGH-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 85.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• 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 propan-2-yl 4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of propan-2-yl 4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110846849) is propan-2-yl 4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

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

The canonical SMILES for propan-2-yl 4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCC1=C(C(=O)OC(C)C)C(c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)NC(=O)N1.

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

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

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

propan-2-yl 4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 472.97 g/mol, XLogP of 5.29, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110846849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).