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

C23H25ClN2O4 — CID 110845961

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

2-methylpropyl 4-[3-[(3-chlorophenyl)methoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110845961) has the molecular formula C23H25ClN2O4 and a molecular weight of 428.92 g/mol. Its IUPAC name is 2-methylpropyl 4-[3-[(3-chlorophenyl)methoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl 4-[3-[(3-chlorophenyl)methoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 110845961
• Molecular Formula: C23H25ClN2O4
• Molecular Weight: 428.92 g/mol
• Exact Mass: 428.15
• IUPAC Name: 2-methylpropyl 4-[3-[(3-chlorophenyl)methoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CC1=C(C(=O)OCC(C)C)C(c2cccc(OCc3cccc(Cl)c3)c2)NC(=O)N1
• InChI: InChI=1S/C23H25ClN2O4/c1-14(2)12-30-22(27)20-15(3)25-23(28)26-21(20)17-7-5-9-19(11-17)29-13-16-6-4-8-18(24)10-16/h4-11,14,21H,12-13H2,1-3H3,(H2,25,26,28)
• InChIKey: DEGFZOQMQPOFKB-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 2-methylpropyl 4-[3-[(3-chlorophenyl)methoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of 2-methylpropyl 4-[3-[(3-chlorophenyl)methoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110845961) is 2-methylpropyl 4-[3-[(3-chlorophenyl)methoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

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

The canonical SMILES for 2-methylpropyl 4-[3-[(3-chlorophenyl)methoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CC1=C(C(=O)OCC(C)C)C(c2cccc(OCc3cccc(Cl)c3)c2)NC(=O)N1.

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

The InChIKey is DEGFZOQMQPOFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O4/c1-14(2)12-30-22(27)20-15(3)25-23(28)26-21(20)17-7-5-9-19(11-17)29-13-16-6-4-8-18(24)10-16/h4-11,14,21H,12-13H2,1-3H3,(H2,25,26,28).

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

2-methylpropyl 4-[3-[(3-chlorophenyl)methoxy]phenyl]-6-methyl-2-oxo-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 2-methylpropyl 4-[3-[(3-chlorophenyl)methoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110845961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).