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

C23H24Cl2N2O4 — CID 110846980

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

ethyl 4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110846980) has the molecular formula C23H24Cl2N2O4 and a molecular weight of 463.36 g/mol. Its IUPAC name is ethyl 4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 110846980
• Molecular Formula: C23H24Cl2N2O4
• Molecular Weight: 463.36 g/mol
• Exact Mass: 462.11
• IUPAC Name: ethyl 4-[3-[(2,4-dichlorophenyl)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)cc2Cl)c1
• InChI: InChI=1S/C23H24Cl2N2O4/c1-4-30-22(28)19-20(13(2)3)26-23(29)27-21(19)14-6-5-7-17(10-14)31-12-15-8-9-16(24)11-18(15)25/h5-11,13,21H,4,12H2,1-3H3,(H2,26,27,29)
• InChIKey: KYRBRLXGJASEKS-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.36
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110846980) is ethyl 4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl 4-[3-[(2,4-dichlorophenyl)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)cc2Cl)c1.

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

The InChIKey is KYRBRLXGJASEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2N2O4/c1-4-30-22(28)19-20(13(2)3)26-23(29)27-21(19)14-6-5-7-17(10-14)31-12-15-8-9-16(24)11-18(15)25/h5-11,13,21H,4,12H2,1-3H3,(H2,26,27,29).

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

ethyl 4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 463.36 g/mol, XLogP of 5.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110846980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).