N-[4-methyl-6-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-1,3,5-triazin-2-yl]-4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]benzamide

C29H27N11O3S — CID 164620880

About N-[4-methyl-6-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-1,3,5-triazin-2-yl]-4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]benzamide

N-[4-methyl-6-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-1,3,5-triazin-2-yl]-4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]benzamide (PubChem CID 164620880) has the molecular formula C29H27N11O3S and a molecular weight of 609.68 g/mol. Its IUPAC name is N-[4-methyl-6-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-1,3,5-triazin-2-yl]-4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]benzamide.

Molecular Properties

• Compound Name: N-[4-methyl-6-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-1,3,5-triazin-2-yl]-4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]benzamide
• PubChem CID: 164620880
• Molecular Formula: C29H27N11O3S
• Molecular Weight: 609.68 g/mol
• Exact Mass: 609.20
• IUPAC Name: N-[4-methyl-6-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-1,3,5-triazin-2-yl]-4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]benzamide
• SMILES: Cc1nc(NC(=O)c2ccc(CN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc2)nc(Nc2nccc(-c3nccs3)n2)n1
• InChI: InChI=1S/C29H27N11O3S/c1-19-32-28(37-29(33-19)36-27-31-11-10-24(34-27)26-30-12-17-44-26)35-25(41)21-4-2-20(3-5-21)18-38-13-15-39(16-14-38)22-6-8-23(9-7-22)40(42)43/h2-12,17H,13-16,18H2,1H3,(H2,31,32,33,34,35,36,37,41)
• InChIKey: RFGRVGOPXGEKAQ-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 168.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.68
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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 N-[4-methyl-6-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-1,3,5-triazin-2-yl]-4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]benzamide?

The IUPAC name of N-[4-methyl-6-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-1,3,5-triazin-2-yl]-4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]benzamide (CID 164620880) is N-[4-methyl-6-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-1,3,5-triazin-2-yl]-4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]benzamide.

What is the SMILES notation for N-[4-methyl-6-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-1,3,5-triazin-2-yl]-4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]benzamide?

The canonical SMILES for N-[4-methyl-6-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-1,3,5-triazin-2-yl]-4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]benzamide is Cc1nc(NC(=O)c2ccc(CN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc2)nc(Nc2nccc(-c3nccs3)n2)n1.

What is the InChIKey of N-[4-methyl-6-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-1,3,5-triazin-2-yl]-4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]benzamide?

The InChIKey is RFGRVGOPXGEKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N11O3S/c1-19-32-28(37-29(33-19)36-27-31-11-10-24(34-27)26-30-12-17-44-26)35-25(41)21-4-2-20(3-5-21)18-38-13-15-39(16-14-38)22-6-8-23(9-7-22)40(42)43/h2-12,17H,13-16,18H2,1H3,(H2,31,32,33,34,35,36,37,41).

What are the key properties of N-[4-methyl-6-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-1,3,5-triazin-2-yl]-4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]benzamide?

N-[4-methyl-6-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-1,3,5-triazin-2-yl]-4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]benzamide has a molecular weight of 609.68 g/mol, XLogP of 4.32, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methyl-6-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-1,3,5-triazin-2-yl]-4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]benzamide is sourced from PubChem (CID 164620880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).