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

C21H20N6O3 — CID 136842863

IUPAC(7R)-N-(2,4-dimethylphenyl)-5-methyl-7-(2-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(C)cc2C)[C@@H](c2ccccc2[N+](=O)[O-])n2ncnc2N1
InChIInChI=1S/C21H20N6O3/c1-12-8-9-16(13(2)10-12)25-20(28)18-14(3)24-21-22-11-23-26(21)19(18)15-6-4-5-7-17(15)27(29)30/h4-11,19H,1-3H3,(H,25,28)(H,22,23,24)/t19-/m1/s1
InChIKeySNXDEEVDVVGBMM-LJQANCHMSA-N
MW404.43 g/mol
LogP3.73
Rot. Bonds4

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

(7R)-N-(2,4-dimethylphenyl)-5-methyl-7-(2-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 136842863) has the molecular formula C21H20N6O3 and a molecular weight of 404.43 g/mol. Its IUPAC name is (7R)-N-(2,4-dimethylphenyl)-5-methyl-7-(2-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(7R)-N-(2,4-dimethylphenyl)-5-methyl-7-(2-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID136842863
Molecular FormulaC21H20N6O3
Molecular Weight404.43 g/mol
Exact Mass404.16
IUPAC Name(7R)-N-(2,4-dimethylphenyl)-5-methyl-7-(2-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(C)cc2C)[C@@H](c2ccccc2[N+](=O)[O-])n2ncnc2N1
InChIInChI=1S/C21H20N6O3/c1-12-8-9-16(13(2)10-12)25-20(28)18-14(3)24-21-22-11-23-26(21)19(18)15-6-4-5-7-17(15)27(29)30/h4-11,19H,1-3H3,(H,25,28)(H,22,23,24)/t19-/m1/s1
InChIKeySNXDEEVDVVGBMM-LJQANCHMSA-N
XLogP3.73
TPSA114.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

(7R)-N-(4-methoxyphenyl)-5-methyl-7-(2-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 1184016
(4S)-N-(2,4-dimethylphenyl)-2-methyl-4-(2-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 51406990
(7R)-6-N-(2,4-dimethylphenyl)-5-methyl-7-(2-nitrophenyl)-3-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
CID 136813934
(7S)-6-N-(2,4-dimethylphenyl)-5-methyl-3-N-(4-methylphenyl)-7-(2-nitrophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
CID 136680137
N-(2,4-dimethylphenyl)-5-methyl-7-(2-propoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135825951
(7S)-6-N-(2,4-dimethylphenyl)-5-methyl-3-N-(3-methylphenyl)-7-(2-nitrophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
CID 136680095
N-(2,4-dimethylphenyl)-5-methyl-7-(2,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 3239419
(7S)-7-[2-[(4-chlorophenyl)methoxy]phenyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136828413
N-(2,4-dimethylphenyl)-7-(furan-3-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135633269
(7R)-7-(3-bromophenyl)-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136701384
(7R)-N-(2,4-dimethylphenyl)-5-methyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 1179967
(7R)-N-(2,4-dimethylphenyl)-5-methyl-7-(5-methylfuran-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135619474

Frequently Asked Questions

What is the IUPAC name of (7R)-N-(2,4-dimethylphenyl)-5-methyl-7-(2-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of (7R)-N-(2,4-dimethylphenyl)-5-methyl-7-(2-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 136842863) is (7R)-N-(2,4-dimethylphenyl)-5-methyl-7-(2-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (7R)-N-(2,4-dimethylphenyl)-5-methyl-7-(2-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for (7R)-N-(2,4-dimethylphenyl)-5-methyl-7-(2-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccc(C)cc2C)[C@@H](c2ccccc2[N+](=O)[O-])n2ncnc2N1.
What is the InChIKey of (7R)-N-(2,4-dimethylphenyl)-5-methyl-7-(2-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is SNXDEEVDVVGBMM-LJQANCHMSA-N. The full InChI is InChI=1S/C21H20N6O3/c1-12-8-9-16(13(2)10-12)25-20(28)18-14(3)24-21-22-11-23-26(21)19(18)15-6-4-5-7-17(15)27(29)30/h4-11,19H,1-3H3,(H,25,28)(H,22,23,24)/t19-/m1/s1.
What are the key properties of (7R)-N-(2,4-dimethylphenyl)-5-methyl-7-(2-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
(7R)-N-(2,4-dimethylphenyl)-5-methyl-7-(2-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 404.43 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-N-(2,4-dimethylphenyl)-5-methyl-7-(2-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 136842863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).