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

C22H22Cl2N2O4 — CID 110847090

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

propan-2-yl 4-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110847090) has the molecular formula C22H22Cl2N2O4 and a molecular weight of 449.33 g/mol. Its IUPAC name is propan-2-yl 4-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 4-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 110847090
• Molecular Formula: C22H22Cl2N2O4
• Molecular Weight: 449.33 g/mol
• Exact Mass: 448.10
• IUPAC Name: propan-2-yl 4-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CC1=C(C(=O)OC(C)C)C(c2ccccc2OCc2ccc(Cl)cc2Cl)NC(=O)N1
• InChI: InChI=1S/C22H22Cl2N2O4/c1-12(2)30-21(27)19-13(3)25-22(28)26-20(19)16-6-4-5-7-18(16)29-11-14-8-9-15(23)10-17(14)24/h4-10,12,20H,11H2,1-3H3,(H2,25,26,28)
• InChIKey: WGJUOFMONZSIIS-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• 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 propan-2-yl 4-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of propan-2-yl 4-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110847090) is propan-2-yl 4-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

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

The canonical SMILES for propan-2-yl 4-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CC1=C(C(=O)OC(C)C)C(c2ccccc2OCc2ccc(Cl)cc2Cl)NC(=O)N1.

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

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

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

propan-2-yl 4-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 449.33 g/mol, XLogP of 5.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110847090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).