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

C23H24Cl2N2O4 — CID 110847018

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

propan-2-yl 4-[3-[(3,4-dichlorophenyl)methoxy]phenyl]-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110847018) has the molecular formula C23H24Cl2N2O4 and a molecular weight of 463.36 g/mol. Its IUPAC name is propan-2-yl 4-[3-[(3,4-dichlorophenyl)methoxy]phenyl]-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 4-[3-[(3,4-dichlorophenyl)methoxy]phenyl]-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 110847018
• Molecular Formula: C23H24Cl2N2O4
• Molecular Weight: 463.36 g/mol
• Exact Mass: 462.11
• IUPAC Name: propan-2-yl 4-[3-[(3,4-dichlorophenyl)methoxy]phenyl]-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCC1=C(C(=O)OC(C)C)C(c2cccc(OCc3ccc(Cl)c(Cl)c3)c2)NC(=O)N1
• InChI: InChI=1S/C23H24Cl2N2O4/c1-4-19-20(22(28)31-13(2)3)21(27-23(29)26-19)15-6-5-7-16(11-15)30-12-14-8-9-17(24)18(25)10-14/h5-11,13,21H,4,12H2,1-3H3,(H2,26,27,29)
• InChIKey: ITOBKNCOIKDYPM-UHFFFAOYSA-N
• XLogP: 5.54
• 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	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of propan-2-yl 4-[3-[(3,4-dichlorophenyl)methoxy]phenyl]-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110847018) is propan-2-yl 4-[3-[(3,4-dichlorophenyl)methoxy]phenyl]-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

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

The canonical SMILES for propan-2-yl 4-[3-[(3,4-dichlorophenyl)methoxy]phenyl]-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCC1=C(C(=O)OC(C)C)C(c2cccc(OCc3ccc(Cl)c(Cl)c3)c2)NC(=O)N1.

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

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

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

propan-2-yl 4-[3-[(3,4-dichlorophenyl)methoxy]phenyl]-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 463.36 g/mol, XLogP of 5.54, 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-[3-[(3,4-dichlorophenyl)methoxy]phenyl]-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110847018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).