(3S)-3,5,5-trimethyl-1-[4-[6-methyl-5-[(4-nitrophenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]hexan-1-one

C31H39N5O3 — CID 93122049

About (3S)-3,5,5-trimethyl-1-[4-[6-methyl-5-[(4-nitrophenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]hexan-1-one

(3S)-3,5,5-trimethyl-1-[4-[6-methyl-5-[(4-nitrophenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]hexan-1-one (PubChem CID 93122049) has the molecular formula C31H39N5O3 and a molecular weight of 529.69 g/mol. Its IUPAC name is (3S)-3,5,5-trimethyl-1-[4-[6-methyl-5-[(4-nitrophenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]hexan-1-one.

Molecular Properties

• Compound Name: (3S)-3,5,5-trimethyl-1-[4-[6-methyl-5-[(4-nitrophenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]hexan-1-one
• PubChem CID: 93122049
• Molecular Formula: C31H39N5O3
• Molecular Weight: 529.69 g/mol
• Exact Mass: 529.31
• IUPAC Name: (3S)-3,5,5-trimethyl-1-[4-[6-methyl-5-[(4-nitrophenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]hexan-1-one
• SMILES: Cc1nc(-c2ccccc2)nc(N2CCN(C(=O)C[C@@H](C)CC(C)(C)C)CC2)c1Cc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C31H39N5O3/c1-22(21-31(3,4)5)19-28(37)34-15-17-35(18-16-34)30-27(20-24-11-13-26(14-12-24)36(38)39)23(2)32-29(33-30)25-9-7-6-8-10-25/h6-14,22H,15-21H2,1-5H3/t22-/m1/s1
• InChIKey: AFCSRJABOQAZTO-JOCHJYFZSA-N
• XLogP: 6.06
• TPSA: 92.47 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.69
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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 (3S)-3,5,5-trimethyl-1-[4-[6-methyl-5-[(4-nitrophenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]hexan-1-one?

The IUPAC name of (3S)-3,5,5-trimethyl-1-[4-[6-methyl-5-[(4-nitrophenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]hexan-1-one (CID 93122049) is (3S)-3,5,5-trimethyl-1-[4-[6-methyl-5-[(4-nitrophenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]hexan-1-one.

What is the SMILES notation for (3S)-3,5,5-trimethyl-1-[4-[6-methyl-5-[(4-nitrophenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]hexan-1-one?

The canonical SMILES for (3S)-3,5,5-trimethyl-1-[4-[6-methyl-5-[(4-nitrophenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]hexan-1-one is Cc1nc(-c2ccccc2)nc(N2CCN(C(=O)C[C@@H](C)CC(C)(C)C)CC2)c1Cc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of (3S)-3,5,5-trimethyl-1-[4-[6-methyl-5-[(4-nitrophenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]hexan-1-one?

The InChIKey is AFCSRJABOQAZTO-JOCHJYFZSA-N. The full InChI is InChI=1S/C31H39N5O3/c1-22(21-31(3,4)5)19-28(37)34-15-17-35(18-16-34)30-27(20-24-11-13-26(14-12-24)36(38)39)23(2)32-29(33-30)25-9-7-6-8-10-25/h6-14,22H,15-21H2,1-5H3/t22-/m1/s1.

What are the key properties of (3S)-3,5,5-trimethyl-1-[4-[6-methyl-5-[(4-nitrophenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]hexan-1-one?

(3S)-3,5,5-trimethyl-1-[4-[6-methyl-5-[(4-nitrophenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]hexan-1-one has a molecular weight of 529.69 g/mol, XLogP of 6.06, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3,5,5-trimethyl-1-[4-[6-methyl-5-[(4-nitrophenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]hexan-1-one is sourced from PubChem (CID 93122049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).