6-methyl-2-(3-nitrophenyl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrimidin-4-amine

C19H17N7O2 — CID 47053364

IUPAC6-methyl-2-(3-nitrophenyl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrimidin-4-amine
SMILESCc1cc(NCCc2nnc3ccccn23)nc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C19H17N7O2/c1-13-11-16(20-9-8-18-24-23-17-7-2-3-10-25(17)18)22-19(21-13)14-5-4-6-15(12-14)26(27)28/h2-7,10-12H,8-9H2,1H3,(H,20,21,22)
InChIKeyXUOBAOYQWOCWIB-UHFFFAOYSA-N
MW375.39 g/mol
LogP3.06
Rot. Bonds6

About 6-methyl-2-(3-nitrophenyl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrimidin-4-amine

6-methyl-2-(3-nitrophenyl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrimidin-4-amine (PubChem CID 47053364) has the molecular formula C19H17N7O2 and a molecular weight of 375.39 g/mol. Its IUPAC name is 6-methyl-2-(3-nitrophenyl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-methyl-2-(3-nitrophenyl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrimidin-4-amine
PubChem CID47053364
Molecular FormulaC19H17N7O2
Molecular Weight375.39 g/mol
Exact Mass375.14
IUPAC Name6-methyl-2-(3-nitrophenyl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrimidin-4-amine
SMILESCc1cc(NCCc2nnc3ccccn23)nc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C19H17N7O2/c1-13-11-16(20-9-8-18-24-23-17-7-2-3-10-25(17)18)22-19(21-13)14-5-4-6-15(12-14)26(27)28/h2-7,10-12H,8-9H2,1H3,(H,20,21,22)
InChIKeyXUOBAOYQWOCWIB-UHFFFAOYSA-N
XLogP3.06
TPSA111.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 53.06
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

6-methyl-2-(3-nitrophenyl)-N-(2-pyridin-3-ylethyl)pyrimidin-4-amine
CID 47053519
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
4-methyl-N-[2-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 52675329
6-methyl-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2-(3-nitrophenyl)pyrimidin-4-amine
CID 133449223
methyl 2-methyl-3-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]propanoate
CID 133301364
(2S)-3-methoxy-2-methyl-1-N-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]propane-1,2-diamine
CID 95769196
6-methyl-2-(3-nitrophenyl)-N-(1,3-thiazol-4-ylmethyl)pyrimidin-4-amine
CID 133278104
6-methyl-N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-2-(3-nitrophenyl)pyrimidin-4-amine
CID 133411695
6-ethyl-2-(3-nitrophenyl)-N-propylpyrimidin-4-amine
CID 62192344
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine
CID 133301310
3-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]-1-phenylbutan-2-ol
CID 133400183

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-(3-nitrophenyl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrimidin-4-amine?
The IUPAC name of 6-methyl-2-(3-nitrophenyl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrimidin-4-amine (CID 47053364) is 6-methyl-2-(3-nitrophenyl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrimidin-4-amine.
What is the SMILES notation for 6-methyl-2-(3-nitrophenyl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrimidin-4-amine?
The canonical SMILES for 6-methyl-2-(3-nitrophenyl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrimidin-4-amine is Cc1cc(NCCc2nnc3ccccn23)nc(-c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of 6-methyl-2-(3-nitrophenyl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrimidin-4-amine?
The InChIKey is XUOBAOYQWOCWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N7O2/c1-13-11-16(20-9-8-18-24-23-17-7-2-3-10-25(17)18)22-19(21-13)14-5-4-6-15(12-14)26(27)28/h2-7,10-12H,8-9H2,1H3,(H,20,21,22).
What are the key properties of 6-methyl-2-(3-nitrophenyl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrimidin-4-amine?
6-methyl-2-(3-nitrophenyl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrimidin-4-amine has a molecular weight of 375.39 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(3-nitrophenyl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrimidin-4-amine is sourced from PubChem (CID 47053364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).