propan-2-yl 4-(5-chloro-2-hydroxy-3-methoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

C18H23ClN2O5 — CID 110843424

About propan-2-yl 4-(5-chloro-2-hydroxy-3-methoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

propan-2-yl 4-(5-chloro-2-hydroxy-3-methoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110843424) has the molecular formula C18H23ClN2O5 and a molecular weight of 382.84 g/mol. Its IUPAC name is propan-2-yl 4-(5-chloro-2-hydroxy-3-methoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 4-(5-chloro-2-hydroxy-3-methoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 110843424
• Molecular Formula: C18H23ClN2O5
• Molecular Weight: 382.84 g/mol
• Exact Mass: 382.13
• IUPAC Name: propan-2-yl 4-(5-chloro-2-hydroxy-3-methoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCCC1=C(C(=O)OC(C)C)C(c2cc(Cl)cc(OC)c2O)NC(=O)N1
• InChI: InChI=1S/C18H23ClN2O5/c1-5-6-12-14(17(23)26-9(2)3)15(21-18(24)20-12)11-7-10(19)8-13(25-4)16(11)22/h7-9,15,22H,5-6H2,1-4H3,(H2,20,21,24)
• InChIKey: FDZZBQNUORXYEV-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 96.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.84
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(5-chloro-2-hydroxy-3-methoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of propan-2-yl 4-(5-chloro-2-hydroxy-3-methoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110843424) is propan-2-yl 4-(5-chloro-2-hydroxy-3-methoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for propan-2-yl 4-(5-chloro-2-hydroxy-3-methoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for propan-2-yl 4-(5-chloro-2-hydroxy-3-methoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCC1=C(C(=O)OC(C)C)C(c2cc(Cl)cc(OC)c2O)NC(=O)N1.

What is the InChIKey of propan-2-yl 4-(5-chloro-2-hydroxy-3-methoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is FDZZBQNUORXYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2O5/c1-5-6-12-14(17(23)26-9(2)3)15(21-18(24)20-12)11-7-10(19)8-13(25-4)16(11)22/h7-9,15,22H,5-6H2,1-4H3,(H2,20,21,24).

What are the key properties of propan-2-yl 4-(5-chloro-2-hydroxy-3-methoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?

propan-2-yl 4-(5-chloro-2-hydroxy-3-methoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 382.84 g/mol, XLogP of 3.41, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-(5-chloro-2-hydroxy-3-methoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110843424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).