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

C23H18N8O3 — CID 135823338

IUPAC5-methyl-2-(3-nitrophenyl)-N-pyridin-3-yl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2cccnc2)C(c2ccncc2)n2nc(-c3cccc([N+](=O)[O-])c3)nc2N1
InChIInChI=1S/C23H18N8O3/c1-14-19(22(32)27-17-5-3-9-25-13-17)20(15-7-10-24-11-8-15)30-23(26-14)28-21(29-30)16-4-2-6-18(12-16)31(33)34/h2-13,20H,1H3,(H,27,32)(H,26,28,29)
InChIKeyZUMUMDKXPQHIGV-UHFFFAOYSA-N
MW454.45 g/mol
LogP3.57
Rot. Bonds5

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

5-methyl-2-(3-nitrophenyl)-N-pyridin-3-yl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135823338) has the molecular formula C23H18N8O3 and a molecular weight of 454.45 g/mol. Its IUPAC name is 5-methyl-2-(3-nitrophenyl)-N-pyridin-3-yl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name5-methyl-2-(3-nitrophenyl)-N-pyridin-3-yl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135823338
Molecular FormulaC23H18N8O3
Molecular Weight454.45 g/mol
Exact Mass454.15
IUPAC Name5-methyl-2-(3-nitrophenyl)-N-pyridin-3-yl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2cccnc2)C(c2ccncc2)n2nc(-c3cccc([N+](=O)[O-])c3)nc2N1
InChIInChI=1S/C23H18N8O3/c1-14-19(22(32)27-17-5-3-9-25-13-17)20(15-7-10-24-11-8-15)30-23(26-14)28-21(29-30)16-4-2-6-18(12-16)31(33)34/h2-13,20H,1H3,(H,27,32)(H,26,28,29)
InChIKeyZUMUMDKXPQHIGV-UHFFFAOYSA-N
XLogP3.57
TPSA140.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-methyl-7-(3-nitrophenyl)-2-phenyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 3576555
(7S)-5-methyl-7-(3-nitrophenyl)-2-phenyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135912739
2-(3-methoxyphenyl)-5-methyl-7-(3-nitrophenyl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135592202
2-(3-hydroxyphenyl)-5-methyl-N-pyridin-3-yl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135573788
5-methyl-2-(3-nitrophenyl)-7-(4-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135600851
2-(3-chlorophenyl)-5-methyl-N-pyridin-3-yl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135676844
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
2-(3,4-dimethoxyphenyl)-5-methyl-7-(4-nitrophenyl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135618752
2-(4-chlorophenyl)-5-methyl-7-(4-nitrophenyl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4175331
5-methyl-2-(3-methylphenyl)-7-phenyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135594306
5-methyl-7-phenyl-N-pyridin-3-yl-2-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135548896
5-methyl-2-(2-methylphenyl)-7-(4-nitrophenyl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135721935

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(3-nitrophenyl)-N-pyridin-3-yl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 5-methyl-2-(3-nitrophenyl)-N-pyridin-3-yl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135823338) is 5-methyl-2-(3-nitrophenyl)-N-pyridin-3-yl-7-pyridin-4-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)-N-pyridin-3-yl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 5-methyl-2-(3-nitrophenyl)-N-pyridin-3-yl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2cccnc2)C(c2ccncc2)n2nc(-c3cccc([N+](=O)[O-])c3)nc2N1.
What is the InChIKey of 5-methyl-2-(3-nitrophenyl)-N-pyridin-3-yl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is ZUMUMDKXPQHIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N8O3/c1-14-19(22(32)27-17-5-3-9-25-13-17)20(15-7-10-24-11-8-15)30-23(26-14)28-21(29-30)16-4-2-6-18(12-16)31(33)34/h2-13,20H,1H3,(H,27,32)(H,26,28,29).
What are the key properties of 5-methyl-2-(3-nitrophenyl)-N-pyridin-3-yl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
5-methyl-2-(3-nitrophenyl)-N-pyridin-3-yl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 454.45 g/mol, XLogP of 3.57, 5 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)-N-pyridin-3-yl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135823338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).