methyl (4S)-4-(2-methylphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C19H26N4O3 — CID 7457278

About methyl (4S)-4-(2-methylphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl (4S)-4-(2-methylphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 7457278) has the molecular formula C19H26N4O3 and a molecular weight of 358.44 g/mol. Its IUPAC name is methyl (4S)-4-(2-methylphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl (4S)-4-(2-methylphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 7457278
• Molecular Formula: C19H26N4O3
• Molecular Weight: 358.44 g/mol
• Exact Mass: 358.20
• IUPAC Name: methyl (4S)-4-(2-methylphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: COC(=O)C1=C(CN2CCN(C)CC2)NC(=O)N[C@H]1c1ccccc1C
• InChI: InChI=1S/C19H26N4O3/c1-13-6-4-5-7-14(13)17-16(18(24)26-3)15(20-19(25)21-17)12-23-10-8-22(2)9-11-23/h4-7,17H,8-12H2,1-3H3,(H2,20,21,25)/t17-/m0/s1
• InChIKey: UCCMSBARLBMIQU-KRWDZBQOSA-N
• XLogP: 1.02
• TPSA: 73.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	358.44
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-(2-methylphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of methyl (4S)-4-(2-methylphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 7457278) is methyl (4S)-4-(2-methylphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for methyl (4S)-4-(2-methylphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for methyl (4S)-4-(2-methylphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)C1=C(CN2CCN(C)CC2)NC(=O)N[C@H]1c1ccccc1C.

What is the InChIKey of methyl (4S)-4-(2-methylphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is UCCMSBARLBMIQU-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H26N4O3/c1-13-6-4-5-7-14(13)17-16(18(24)26-3)15(20-19(25)21-17)12-23-10-8-22(2)9-11-23/h4-7,17H,8-12H2,1-3H3,(H2,20,21,25)/t17-/m0/s1.

What are the key properties of methyl (4S)-4-(2-methylphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

methyl (4S)-4-(2-methylphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 358.44 g/mol, XLogP of 1.02, 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-methylphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7457278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).