[4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone

C26H27ClN6O4S — CID 42758751

About [4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone

[4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 42758751) has the molecular formula C26H27ClN6O4S and a molecular weight of 555.06 g/mol. Its IUPAC name is [4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
• PubChem CID: 42758751
• Molecular Formula: C26H27ClN6O4S
• Molecular Weight: 555.06 g/mol
• Exact Mass: 554.15
• IUPAC Name: [4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
• SMILES: O=C(c1ccc(CSc2nc(Cl)cc(N3CCOCC3)n2)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
• InChI: InChI=1S/C26H27ClN6O4S/c27-23-17-24(31-13-15-37-16-14-31)29-26(28-23)38-18-19-1-3-20(4-2-19)25(34)32-11-9-30(10-12-32)21-5-7-22(8-6-21)33(35)36/h1-8,17H,9-16,18H2
• InChIKey: YHTPXJWSRSYMML-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 104.94 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.06
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	0
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 [4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?

The IUPAC name of [4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone (CID 42758751) is [4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone.

What is the SMILES notation for [4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?

The canonical SMILES for [4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone is O=C(c1ccc(CSc2nc(Cl)cc(N3CCOCC3)n2)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.

What is the InChIKey of [4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?

The InChIKey is YHTPXJWSRSYMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN6O4S/c27-23-17-24(31-13-15-37-16-14-31)29-26(28-23)38-18-19-1-3-20(4-2-19)25(34)32-11-9-30(10-12-32)21-5-7-22(8-6-21)33(35)36/h1-8,17H,9-16,18H2.

What are the key properties of [4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?

[4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 555.06 g/mol, XLogP of 4.13, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 42758751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).