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

C22H22Cl2N2O4 — CID 110847102

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

methyl 4-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110847102) has the molecular formula C22H22Cl2N2O4 and a molecular weight of 449.33 g/mol. Its IUPAC name is methyl 4-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 110847102
• Molecular Formula: C22H22Cl2N2O4
• Molecular Weight: 449.33 g/mol
• Exact Mass: 448.10
• IUPAC Name: methyl 4-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCCC1=C(C(=O)OC)C(c2ccccc2OCc2ccc(Cl)cc2Cl)NC(=O)N1
• InChI: InChI=1S/C22H22Cl2N2O4/c1-3-6-17-19(21(27)29-2)20(26-22(28)25-17)15-7-4-5-8-18(15)30-12-13-9-10-14(23)11-16(13)24/h4-5,7-11,20H,3,6,12H2,1-2H3,(H2,25,26,28)
• InChIKey: BTYUXEJDXHFDBT-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	449.33
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of methyl 4-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110847102) is methyl 4-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

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

The canonical SMILES for methyl 4-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCC1=C(C(=O)OC)C(c2ccccc2OCc2ccc(Cl)cc2Cl)NC(=O)N1.

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

The InChIKey is BTYUXEJDXHFDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N2O4/c1-3-6-17-19(21(27)29-2)20(26-22(28)25-17)15-7-4-5-8-18(15)30-12-13-9-10-14(23)11-16(13)24/h4-5,7-11,20H,3,6,12H2,1-2H3,(H2,25,26,28).

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

methyl 4-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 449.33 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 methyl 4-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110847102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).