methyl (4S)-6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-4-(2-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C25H27ClN4O5 — CID 95201973

About methyl (4S)-6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-4-(2-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl (4S)-6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-4-(2-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 95201973) has the molecular formula C25H27ClN4O5 and a molecular weight of 498.97 g/mol. Its IUPAC name is methyl (4S)-6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-4-(2-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl (4S)-6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-4-(2-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 95201973
• Molecular Formula: C25H27ClN4O5
• Molecular Weight: 498.97 g/mol
• Exact Mass: 498.17
• IUPAC Name: methyl (4S)-6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-4-(2-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: COC(=O)C1=C(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)NC(=O)N[C@@H]1c1ccccc1Cl
• InChI: InChI=1S/C25H27ClN4O5/c1-33-24(31)22-19(27-25(32)28-23(22)17-4-2-3-5-18(17)26)14-30-10-8-29(9-11-30)13-16-6-7-20-21(12-16)35-15-34-20/h2-7,12,23H,8-11,13-15H2,1H3,(H2,27,28,32)/t23-/m1/s1
• InChIKey: JTZCRRUOKPZKCL-HSZRJFAPSA-N
• XLogP: 2.67
• TPSA: 92.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.97
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl (4S)-6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-4-(2-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 95201973) is methyl (4S)-6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-4-(2-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

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

The canonical SMILES for methyl (4S)-6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-4-(2-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)C1=C(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)NC(=O)N[C@@H]1c1ccccc1Cl.

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

The InChIKey is JTZCRRUOKPZKCL-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H27ClN4O5/c1-33-24(31)22-19(27-25(32)28-23(22)17-4-2-3-5-18(17)26)14-30-10-8-29(9-11-30)13-16-6-7-20-21(12-16)35-15-34-20/h2-7,12,23H,8-11,13-15H2,1H3,(H2,27,28,32)/t23-/m1/s1.

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

methyl (4S)-6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-4-(2-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 498.97 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4S)-6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-4-(2-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 95201973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).