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

C24H27ClN2O4 — CID 110845924

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

propan-2-yl 4-[4-[(3-chlorophenyl)methoxy]phenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110845924) has the molecular formula C24H27ClN2O4 and a molecular weight of 442.94 g/mol. Its IUPAC name is propan-2-yl 4-[4-[(3-chlorophenyl)methoxy]phenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 4-[4-[(3-chlorophenyl)methoxy]phenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 110845924
• Molecular Formula: C24H27ClN2O4
• Molecular Weight: 442.94 g/mol
• Exact Mass: 442.17
• IUPAC Name: propan-2-yl 4-[4-[(3-chlorophenyl)methoxy]phenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CC(C)OC(=O)C1=C(C(C)C)NC(=O)NC1c1ccc(OCc2cccc(Cl)c2)cc1
• InChI: InChI=1S/C24H27ClN2O4/c1-14(2)21-20(23(28)31-15(3)4)22(27-24(29)26-21)17-8-10-19(11-9-17)30-13-16-6-5-7-18(25)12-16/h5-12,14-15,22H,13H2,1-4H3,(H2,26,27,29)
• InChIKey: OUGJRQICRJJXBC-UHFFFAOYSA-N
• XLogP: 5.13
• 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	442.94
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of propan-2-yl 4-[4-[(3-chlorophenyl)methoxy]phenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110845924) is propan-2-yl 4-[4-[(3-chlorophenyl)methoxy]phenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

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

The canonical SMILES for propan-2-yl 4-[4-[(3-chlorophenyl)methoxy]phenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CC(C)OC(=O)C1=C(C(C)C)NC(=O)NC1c1ccc(OCc2cccc(Cl)c2)cc1.

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

The InChIKey is OUGJRQICRJJXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O4/c1-14(2)21-20(23(28)31-15(3)4)22(27-24(29)26-21)17-8-10-19(11-9-17)30-13-16-6-5-7-18(25)12-16/h5-12,14-15,22H,13H2,1-4H3,(H2,26,27,29).

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

propan-2-yl 4-[4-[(3-chlorophenyl)methoxy]phenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 442.94 g/mol, XLogP of 5.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-[4-[(3-chlorophenyl)methoxy]phenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110845924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).