(4S)-2-(4-benzylpiperazin-1-yl)-N-(4-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide

C22H24ClN5O2 — CID 92846120

About (4S)-2-(4-benzylpiperazin-1-yl)-N-(4-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide

(4S)-2-(4-benzylpiperazin-1-yl)-N-(4-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide (PubChem CID 92846120) has the molecular formula C22H24ClN5O2 and a molecular weight of 425.92 g/mol. Its IUPAC name is (4S)-2-(4-benzylpiperazin-1-yl)-N-(4-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: (4S)-2-(4-benzylpiperazin-1-yl)-N-(4-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide
• PubChem CID: 92846120
• Molecular Formula: C22H24ClN5O2
• Molecular Weight: 425.92 g/mol
• Exact Mass: 425.16
• IUPAC Name: (4S)-2-(4-benzylpiperazin-1-yl)-N-(4-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide
• SMILES: O=C1C[C@@H](C(=O)Nc2ccc(Cl)cc2)N=C(N2CCN(Cc3ccccc3)CC2)N1
• InChI: InChI=1S/C22H24ClN5O2/c23-17-6-8-18(9-7-17)24-21(30)19-14-20(29)26-22(25-19)28-12-10-27(11-13-28)15-16-4-2-1-3-5-16/h1-9,19H,10-15H2,(H,24,30)(H,25,26,29)/t19-/m0/s1
• InChIKey: URNSBLCZGLACMD-IBGZPJMESA-N
• XLogP: 2.34
• TPSA: 77.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.92
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4S)-2-(4-benzylpiperazin-1-yl)-N-(4-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide?

The IUPAC name of (4S)-2-(4-benzylpiperazin-1-yl)-N-(4-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide (CID 92846120) is (4S)-2-(4-benzylpiperazin-1-yl)-N-(4-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide.

What is the SMILES notation for (4S)-2-(4-benzylpiperazin-1-yl)-N-(4-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide?

The canonical SMILES for (4S)-2-(4-benzylpiperazin-1-yl)-N-(4-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide is O=C1C[C@@H](C(=O)Nc2ccc(Cl)cc2)N=C(N2CCN(Cc3ccccc3)CC2)N1.

What is the InChIKey of (4S)-2-(4-benzylpiperazin-1-yl)-N-(4-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide?

The InChIKey is URNSBLCZGLACMD-IBGZPJMESA-N. The full InChI is InChI=1S/C22H24ClN5O2/c23-17-6-8-18(9-7-17)24-21(30)19-14-20(29)26-22(25-19)28-12-10-27(11-13-28)15-16-4-2-1-3-5-16/h1-9,19H,10-15H2,(H,24,30)(H,25,26,29)/t19-/m0/s1.

What are the key properties of (4S)-2-(4-benzylpiperazin-1-yl)-N-(4-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide?

(4S)-2-(4-benzylpiperazin-1-yl)-N-(4-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide has a molecular weight of 425.92 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-2-(4-benzylpiperazin-1-yl)-N-(4-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 92846120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).