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

C20H18N6O4 — CID 1184016

IUPAC(7R)-N-(4-methoxyphenyl)-5-methyl-7-(2-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1ccc(NC(=O)C2=C(C)Nc3ncnn3[C@@H]2c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H18N6O4/c1-12-17(19(27)24-13-7-9-14(30-2)10-8-13)18(25-20(23-12)21-11-22-25)15-5-3-4-6-16(15)26(28)29/h3-11,18H,1-2H3,(H,24,27)(H,21,22,23)/t18-/m1/s1
InChIKeyVLFVBVHBWLLBGO-GOSISDBHSA-N
MW406.40 g/mol
LogP3.12
Rot. Bonds5

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

(7R)-N-(4-methoxyphenyl)-5-methyl-7-(2-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 1184016) has the molecular formula C20H18N6O4 and a molecular weight of 406.40 g/mol. Its IUPAC name is (7R)-N-(4-methoxyphenyl)-5-methyl-7-(2-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(7R)-N-(4-methoxyphenyl)-5-methyl-7-(2-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID1184016
Molecular FormulaC20H18N6O4
Molecular Weight406.40 g/mol
Exact Mass406.14
IUPAC Name(7R)-N-(4-methoxyphenyl)-5-methyl-7-(2-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1ccc(NC(=O)C2=C(C)Nc3ncnn3[C@@H]2c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H18N6O4/c1-12-17(19(27)24-13-7-9-14(30-2)10-8-13)18(25-20(23-12)21-11-22-25)15-5-3-4-6-16(15)26(28)29/h3-11,18H,1-2H3,(H,24,27)(H,21,22,23)/t18-/m1/s1
InChIKeyVLFVBVHBWLLBGO-GOSISDBHSA-N
XLogP3.12
TPSA124.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-methoxyphenyl)-5-methyl-7-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135656888
N-(4-methoxyphenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 2942619
(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
(7R)-2-(3-hydroxypropyl)-N-(4-methoxyphenyl)-5-methyl-7-(2-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136755044
(7R)-7-(2,4-dichlorophenyl)-N-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 992432
(7S)-7-(2,4-dichlorophenyl)-N-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 992431
(7S)-N-(4-methoxyphenyl)-7-(3-methoxy-2-phenylmethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 137018127
(7R)-N-(4-methoxyphenyl)-7-(3-methoxy-2-phenylmethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 137018126
7-(4-chlorophenyl)-N-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135578877
(7S)-N-(2,5-dimethoxyphenyl)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135622682
7-(2-fluorophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 5182199
methyl 4-[(7S)-6-[(4-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate
CID 137151709

Frequently Asked Questions

What is the IUPAC name of (7R)-N-(4-methoxyphenyl)-5-methyl-7-(2-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of (7R)-N-(4-methoxyphenyl)-5-methyl-7-(2-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 1184016) is (7R)-N-(4-methoxyphenyl)-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-(4-methoxyphenyl)-5-methyl-7-(2-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for (7R)-N-(4-methoxyphenyl)-5-methyl-7-(2-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1ccc(NC(=O)C2=C(C)Nc3ncnn3[C@@H]2c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of (7R)-N-(4-methoxyphenyl)-5-methyl-7-(2-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is VLFVBVHBWLLBGO-GOSISDBHSA-N. The full InChI is InChI=1S/C20H18N6O4/c1-12-17(19(27)24-13-7-9-14(30-2)10-8-13)18(25-20(23-12)21-11-22-25)15-5-3-4-6-16(15)26(28)29/h3-11,18H,1-2H3,(H,24,27)(H,21,22,23)/t18-/m1/s1.
What are the key properties of (7R)-N-(4-methoxyphenyl)-5-methyl-7-(2-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
(7R)-N-(4-methoxyphenyl)-5-methyl-7-(2-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 406.40 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-N-(4-methoxyphenyl)-5-methyl-7-(2-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 1184016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).