methyl (4S)-4-(2-chlorophenyl)-6-(morpholin-4-ylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C17H20ClN3O4 — CID 7457019

About methyl (4S)-4-(2-chlorophenyl)-6-(morpholin-4-ylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl (4S)-4-(2-chlorophenyl)-6-(morpholin-4-ylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 7457019) has the molecular formula C17H20ClN3O4 and a molecular weight of 365.82 g/mol. Its IUPAC name is methyl (4S)-4-(2-chlorophenyl)-6-(morpholin-4-ylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl (4S)-4-(2-chlorophenyl)-6-(morpholin-4-ylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 7457019
• Molecular Formula: C17H20ClN3O4
• Molecular Weight: 365.82 g/mol
• Exact Mass: 365.11
• IUPAC Name: methyl (4S)-4-(2-chlorophenyl)-6-(morpholin-4-ylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: COC(=O)C1=C(CN2CCOCC2)NC(=O)N[C@@H]1c1ccccc1Cl
• InChI: InChI=1S/C17H20ClN3O4/c1-24-16(22)14-13(10-21-6-8-25-9-7-21)19-17(23)20-15(14)11-4-2-3-5-12(11)18/h2-5,15H,6-10H2,1H3,(H2,19,20,23)/t15-/m1/s1
• InChIKey: POAIZSVPOKMGQR-OAHLLOKOSA-N
• XLogP: 1.45
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	365.82
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-(2-chlorophenyl)-6-(morpholin-4-ylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of methyl (4S)-4-(2-chlorophenyl)-6-(morpholin-4-ylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 7457019) is methyl (4S)-4-(2-chlorophenyl)-6-(morpholin-4-ylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for methyl (4S)-4-(2-chlorophenyl)-6-(morpholin-4-ylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for methyl (4S)-4-(2-chlorophenyl)-6-(morpholin-4-ylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)C1=C(CN2CCOCC2)NC(=O)N[C@@H]1c1ccccc1Cl.

What is the InChIKey of methyl (4S)-4-(2-chlorophenyl)-6-(morpholin-4-ylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is POAIZSVPOKMGQR-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H20ClN3O4/c1-24-16(22)14-13(10-21-6-8-25-9-7-21)19-17(23)20-15(14)11-4-2-3-5-12(11)18/h2-5,15H,6-10H2,1H3,(H2,19,20,23)/t15-/m1/s1.

What are the key properties of methyl (4S)-4-(2-chlorophenyl)-6-(morpholin-4-ylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

methyl (4S)-4-(2-chlorophenyl)-6-(morpholin-4-ylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 365.82 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4S)-4-(2-chlorophenyl)-6-(morpholin-4-ylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7457019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).