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

C23H25ClN2O4 — CID 110845948

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

ethyl 4-[3-[(4-chlorophenyl)methoxy]phenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110845948) has the molecular formula C23H25ClN2O4 and a molecular weight of 428.92 g/mol. Its IUPAC name is ethyl 4-[3-[(4-chlorophenyl)methoxy]phenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[3-[(4-chlorophenyl)methoxy]phenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 110845948
• Molecular Formula: C23H25ClN2O4
• Molecular Weight: 428.92 g/mol
• Exact Mass: 428.15
• IUPAC Name: ethyl 4-[3-[(4-chlorophenyl)methoxy]phenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(C(C)C)NC(=O)NC1c1cccc(OCc2ccc(Cl)cc2)c1
• InChI: InChI=1S/C23H25ClN2O4/c1-4-29-22(27)19-20(14(2)3)25-23(28)26-21(19)16-6-5-7-18(12-16)30-13-15-8-10-17(24)11-9-15/h5-12,14,21H,4,13H2,1-3H3,(H2,25,26,28)
• InChIKey: MTICNROMCFCSOU-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.92
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[3-[(4-chlorophenyl)methoxy]phenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110845948) is ethyl 4-[3-[(4-chlorophenyl)methoxy]phenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl 4-[3-[(4-chlorophenyl)methoxy]phenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C(C)C)NC(=O)NC1c1cccc(OCc2ccc(Cl)cc2)c1.

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

The InChIKey is MTICNROMCFCSOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O4/c1-4-29-22(27)19-20(14(2)3)25-23(28)26-21(19)16-6-5-7-18(12-16)30-13-15-8-10-17(24)11-9-15/h5-12,14,21H,4,13H2,1-3H3,(H2,25,26,28).

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

ethyl 4-[3-[(4-chlorophenyl)methoxy]phenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 428.92 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[3-[(4-chlorophenyl)methoxy]phenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110845948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).