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

C24H28N2O4 — CID 110844447

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

propan-2-yl 4-[4-(2-methylphenoxy)phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110844447) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is propan-2-yl 4-[4-(2-methylphenoxy)phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 4-[4-(2-methylphenoxy)phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 110844447
• Molecular Formula: C24H28N2O4
• Molecular Weight: 408.50 g/mol
• Exact Mass: 408.20
• IUPAC Name: propan-2-yl 4-[4-(2-methylphenoxy)phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCCC1=C(C(=O)OC(C)C)C(c2ccc(Oc3ccccc3C)cc2)NC(=O)N1
• InChI: InChI=1S/C24H28N2O4/c1-5-8-19-21(23(27)29-15(2)3)22(26-24(28)25-19)17-11-13-18(14-12-17)30-20-10-7-6-9-16(20)4/h6-7,9-15,22H,5,8H2,1-4H3,(H2,25,26,28)
• InChIKey: YQHRORQFOGWVTD-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.50
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of propan-2-yl 4-[4-(2-methylphenoxy)phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110844447) is propan-2-yl 4-[4-(2-methylphenoxy)phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

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

The canonical SMILES for propan-2-yl 4-[4-(2-methylphenoxy)phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCC1=C(C(=O)OC(C)C)C(c2ccc(Oc3ccccc3C)cc2)NC(=O)N1.

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

The InChIKey is YQHRORQFOGWVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4/c1-5-8-19-21(23(27)29-15(2)3)22(26-24(28)25-19)17-11-13-18(14-12-17)30-20-10-7-6-9-16(20)4/h6-7,9-15,22H,5,8H2,1-4H3,(H2,25,26,28).

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

propan-2-yl 4-[4-(2-methylphenoxy)phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 408.50 g/mol, XLogP of 5.15, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-[4-(2-methylphenoxy)phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110844447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).