5-methyl-2-(3-nitrophenyl)-7-(3-phenylmethoxyphenyl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C31H25N7O4 — CID 135594342

About 5-methyl-2-(3-nitrophenyl)-7-(3-phenylmethoxyphenyl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

5-methyl-2-(3-nitrophenyl)-7-(3-phenylmethoxyphenyl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135594342) has the molecular formula C31H25N7O4 and a molecular weight of 559.59 g/mol. Its IUPAC name is 5-methyl-2-(3-nitrophenyl)-7-(3-phenylmethoxyphenyl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 5-methyl-2-(3-nitrophenyl)-7-(3-phenylmethoxyphenyl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135594342
• Molecular Formula: C31H25N7O4
• Molecular Weight: 559.59 g/mol
• Exact Mass: 559.20
• IUPAC Name: 5-methyl-2-(3-nitrophenyl)-7-(3-phenylmethoxyphenyl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)Nc2cccnc2)C(c2cccc(OCc3ccccc3)c2)n2nc(-c3cccc([N+](=O)[O-])c3)nc2N1
• InChI: InChI=1S/C31H25N7O4/c1-20-27(30(39)34-24-12-7-15-32-18-24)28(22-10-6-14-26(17-22)42-19-21-8-3-2-4-9-21)37-31(33-20)35-29(36-37)23-11-5-13-25(16-23)38(40)41/h2-18,28H,19H2,1H3,(H,34,39)(H,33,35,36)
• InChIKey: WUHUCBZMJRYNET-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 137.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.59
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 5-methyl-2-(3-nitrophenyl)-7-(3-phenylmethoxyphenyl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of 5-methyl-2-(3-nitrophenyl)-7-(3-phenylmethoxyphenyl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135594342) is 5-methyl-2-(3-nitrophenyl)-7-(3-phenylmethoxyphenyl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

What is the SMILES notation for 5-methyl-2-(3-nitrophenyl)-7-(3-phenylmethoxyphenyl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for 5-methyl-2-(3-nitrophenyl)-7-(3-phenylmethoxyphenyl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2cccnc2)C(c2cccc(OCc3ccccc3)c2)n2nc(-c3cccc([N+](=O)[O-])c3)nc2N1.

What is the InChIKey of 5-methyl-2-(3-nitrophenyl)-7-(3-phenylmethoxyphenyl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The InChIKey is WUHUCBZMJRYNET-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N7O4/c1-20-27(30(39)34-24-12-7-15-32-18-24)28(22-10-6-14-26(17-22)42-19-21-8-3-2-4-9-21)37-31(33-20)35-29(36-37)23-11-5-13-25(16-23)38(40)41/h2-18,28H,19H2,1H3,(H,34,39)(H,33,35,36).

What are the key properties of 5-methyl-2-(3-nitrophenyl)-7-(3-phenylmethoxyphenyl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

5-methyl-2-(3-nitrophenyl)-7-(3-phenylmethoxyphenyl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 559.59 g/mol, XLogP of 5.75, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-2-(3-nitrophenyl)-7-(3-phenylmethoxyphenyl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135594342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).