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

C17H23ClN5O2+ — CID 7442079

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

(4S)-N-(4-chlorophenyl)-2-(4-ethylpiperazin-4-ium-1-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide (PubChem CID 7442079) has the molecular formula C17H23ClN5O2+ and a molecular weight of 364.86 g/mol. Its IUPAC name is (4S)-N-(4-chlorophenyl)-2-(4-ethylpiperazin-4-ium-1-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: (4S)-N-(4-chlorophenyl)-2-(4-ethylpiperazin-4-ium-1-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide
• PubChem CID: 7442079
• Molecular Formula: C17H23ClN5O2+
• Molecular Weight: 364.86 g/mol
• Exact Mass: 364.15
• IUPAC Name: (4S)-N-(4-chlorophenyl)-2-(4-ethylpiperazin-4-ium-1-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide
• SMILES: CC[NH+]1CCN(C2=N[C@H](C(=O)Nc3ccc(Cl)cc3)CC(=O)N2)CC1
• InChI: InChI=1S/C17H22ClN5O2/c1-2-22-7-9-23(10-8-22)17-20-14(11-15(24)21-17)16(25)19-13-5-3-12(18)4-6-13/h3-6,14H,2,7-11H2,1H3,(H,19,25)(H,20,21,24)/p+1/t14-/m0/s1
• InChIKey: ZOFBMMQHJKOKTQ-AWEZNQCLSA-O
• XLogP: -0.26
• TPSA: 78.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	364.86
LogP ≤ 5	-0.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (4S)-N-(4-chlorophenyl)-2-(4-ethylpiperazin-4-ium-1-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide (CID 7442079) is (4S)-N-(4-chlorophenyl)-2-(4-ethylpiperazin-4-ium-1-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide.

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

The canonical SMILES for (4S)-N-(4-chlorophenyl)-2-(4-ethylpiperazin-4-ium-1-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide is CC[NH+]1CCN(C2=N[C@H](C(=O)Nc3ccc(Cl)cc3)CC(=O)N2)CC1.

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

The InChIKey is ZOFBMMQHJKOKTQ-AWEZNQCLSA-O. The full InChI is InChI=1S/C17H22ClN5O2/c1-2-22-7-9-23(10-8-22)17-20-14(11-15(24)21-17)16(25)19-13-5-3-12(18)4-6-13/h3-6,14H,2,7-11H2,1H3,(H,19,25)(H,20,21,24)/p+1/t14-/m0/s1.

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

(4S)-N-(4-chlorophenyl)-2-(4-ethylpiperazin-4-ium-1-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide has a molecular weight of 364.86 g/mol, XLogP of -0.26, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-N-(4-chlorophenyl)-2-(4-ethylpiperazin-4-ium-1-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 7442079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).