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

C17H21ClN2O5 — CID 110843422

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

ethyl 4-(5-chloro-2-hydroxy-3-methoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110843422) has the molecular formula C17H21ClN2O5 and a molecular weight of 368.82 g/mol. Its IUPAC name is ethyl 4-(5-chloro-2-hydroxy-3-methoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-(5-chloro-2-hydroxy-3-methoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 110843422
• Molecular Formula: C17H21ClN2O5
• Molecular Weight: 368.82 g/mol
• Exact Mass: 368.11
• IUPAC Name: ethyl 4-(5-chloro-2-hydroxy-3-methoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(C(C)C)NC(=O)NC1c1cc(Cl)cc(OC)c1O
• InChI: InChI=1S/C17H21ClN2O5/c1-5-25-16(22)12-13(8(2)3)19-17(23)20-14(12)10-6-9(18)7-11(24-4)15(10)21/h6-8,14,21H,5H2,1-4H3,(H2,19,20,23)
• InChIKey: PAGHLYTXPRHSSH-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 96.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	368.82
LogP ≤ 5	2.88
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 ethyl 4-(5-chloro-2-hydroxy-3-methoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of ethyl 4-(5-chloro-2-hydroxy-3-methoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110843422) is ethyl 4-(5-chloro-2-hydroxy-3-methoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl 4-(5-chloro-2-hydroxy-3-methoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C(C)C)NC(=O)NC1c1cc(Cl)cc(OC)c1O.

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

The InChIKey is PAGHLYTXPRHSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O5/c1-5-25-16(22)12-13(8(2)3)19-17(23)20-14(12)10-6-9(18)7-11(24-4)15(10)21/h6-8,14,21H,5H2,1-4H3,(H2,19,20,23).

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

ethyl 4-(5-chloro-2-hydroxy-3-methoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 368.82 g/mol, XLogP of 2.88, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-(5-chloro-2-hydroxy-3-methoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110843422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).