N-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]-2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine

C20H23N7O2 — CID 133301843

IUPACN-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]-2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine
SMILESCc1cc(NC2CCc3nc(C(C)C)nn3C2)nc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C20H23N7O2/c1-12(2)19-24-18-8-7-15(11-26(18)25-19)22-17-9-13(3)21-20(23-17)14-5-4-6-16(10-14)27(28)29/h4-6,9-10,12,15H,7-8,11H2,1-3H3,(H,21,22,23)
InChIKeyGOJANDMMCGZJIX-UHFFFAOYSA-N
MW393.45 g/mol
LogP3.50
Rot. Bonds5

About N-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]-2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine

N-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]-2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine (PubChem CID 133301843) has the molecular formula C20H23N7O2 and a molecular weight of 393.45 g/mol. Its IUPAC name is N-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]-2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine.

Molecular Properties

Compound NameN-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]-2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine
PubChem CID133301843
Molecular FormulaC20H23N7O2
Molecular Weight393.45 g/mol
Exact Mass393.19
IUPAC NameN-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]-2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine
SMILESCc1cc(NC2CCc3nc(C(C)C)nn3C2)nc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C20H23N7O2/c1-12(2)19-24-18-8-7-15(11-26(18)25-19)22-17-9-13(3)21-20(23-17)14-5-4-6-16(10-14)27(28)29/h4-6,9-10,12,15H,7-8,11H2,1-3H3,(H,21,22,23)
InChIKeyGOJANDMMCGZJIX-UHFFFAOYSA-N
XLogP3.50
TPSA111.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 53.50
H-Bond Donors ≤ 51
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'}

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Related Compounds

N-cyclohex-3-en-1-yl-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine
CID 133311735
6-methyl-N-(1-methylsulfonylpiperidin-3-yl)-2-(3-nitrophenyl)pyrimidin-4-amine
CID 133274248
6-methyl-2-(3-nitrophenyl)-N-[(1-propan-2-ylpiperidin-3-yl)methyl]pyrimidin-4-amine
CID 133305893
6-methyl-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-2-(3-nitrophenyl)pyrimidin-4-amine
CID 133296105
methyl 3-nitro-4-[(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]benzoate
CID 119039007
6-methyl-2-(3-nitrophenyl)-N-(1-oxaspiro[5.5]undecan-4-yl)pyrimidin-4-amine
CID 133378040
methyl 2-methyl-3-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]propanoate
CID 133301364
N'-methyl-N-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]-N'-propan-2-ylethane-1,2-diamine
CID 133301357
6-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]-2-(3-nitrophenyl)pyrimidin-4-amine
CID 55735395
N-(4-ethylsulfonylphenyl)-2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine
CID 91651140
N-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine
CID 97209341
6-methyl-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-(3-nitrophenyl)pyrimidin-4-amine
CID 133337181

Frequently Asked Questions

What is the IUPAC name of N-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]-2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine?
The IUPAC name of N-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]-2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine (CID 133301843) is N-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]-2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine.
What is the SMILES notation for N-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]-2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine?
The canonical SMILES for N-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]-2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine is Cc1cc(NC2CCc3nc(C(C)C)nn3C2)nc(-c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of N-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]-2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine?
The InChIKey is GOJANDMMCGZJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O2/c1-12(2)19-24-18-8-7-15(11-26(18)25-19)22-17-9-13(3)21-20(23-17)14-5-4-6-16(10-14)27(28)29/h4-6,9-10,12,15H,7-8,11H2,1-3H3,(H,21,22,23).
What are the key properties of N-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]-2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine?
N-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]-2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine has a molecular weight of 393.45 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]-2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine is sourced from PubChem (CID 133301843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).