(2S)-4-[6-chloro-2-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide

C24H31ClN8O4S — CID 98182543

About (2S)-4-[6-chloro-2-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide

(2S)-4-[6-chloro-2-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide (PubChem CID 98182543) has the molecular formula C24H31ClN8O4S and a molecular weight of 563.08 g/mol. Its IUPAC name is (2S)-4-[6-chloro-2-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide.

Molecular Properties

• Compound Name: (2S)-4-[6-chloro-2-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide
• PubChem CID: 98182543
• Molecular Formula: C24H31ClN8O4S
• Molecular Weight: 563.08 g/mol
• Exact Mass: 562.19
• IUPAC Name: (2S)-4-[6-chloro-2-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide
• SMILES: CCNC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)n2)C[C@@H]1C
• InChI: InChI=1S/C24H31ClN8O4S/c1-3-26-24(35)32-13-12-31(15-17(32)2)21-14-20(25)27-23(28-21)38-16-22(34)30-10-8-29(9-11-30)18-4-6-19(7-5-18)33(36)37/h4-7,14,17H,3,8-13,15-16H2,1-2H3,(H,26,35)/t17-/m0/s1
• InChIKey: SFJZVTNDVGDUHS-KRWDZBQOSA-N
• XLogP: 2.72
• TPSA: 128.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.08
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[6-chloro-2-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide?

The IUPAC name of (2S)-4-[6-chloro-2-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide (CID 98182543) is (2S)-4-[6-chloro-2-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide.

What is the SMILES notation for (2S)-4-[6-chloro-2-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide?

The canonical SMILES for (2S)-4-[6-chloro-2-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide is CCNC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)n2)C[C@@H]1C.

What is the InChIKey of (2S)-4-[6-chloro-2-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide?

The InChIKey is SFJZVTNDVGDUHS-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H31ClN8O4S/c1-3-26-24(35)32-13-12-31(15-17(32)2)21-14-20(25)27-23(28-21)38-16-22(34)30-10-8-29(9-11-30)18-4-6-19(7-5-18)33(36)37/h4-7,14,17H,3,8-13,15-16H2,1-2H3,(H,26,35)/t17-/m0/s1.

What are the key properties of (2S)-4-[6-chloro-2-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide?

(2S)-4-[6-chloro-2-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide has a molecular weight of 563.08 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[6-chloro-2-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 98182543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).