2-tert-butyl-6-(3-nitrophenyl)pyrimidin-4-amine

C14H16N4O2 — CID 80951953

IUPAC2-tert-butyl-6-(3-nitrophenyl)pyrimidin-4-amine
SMILESCC(C)(C)c1nc(N)cc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C14H16N4O2/c1-14(2,3)13-16-11(8-12(15)17-13)9-5-4-6-10(7-9)18(19)20/h4-8H,1-3H3,(H2,15,16,17)
InChIKeyVBMIMLMKTGDFDM-UHFFFAOYSA-N
MW272.31 g/mol
LogP2.93
Rot. Bonds2

About 2-tert-butyl-6-(3-nitrophenyl)pyrimidin-4-amine

2-tert-butyl-6-(3-nitrophenyl)pyrimidin-4-amine (PubChem CID 80951953) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is 2-tert-butyl-6-(3-nitrophenyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-tert-butyl-6-(3-nitrophenyl)pyrimidin-4-amine
PubChem CID80951953
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Name2-tert-butyl-6-(3-nitrophenyl)pyrimidin-4-amine
SMILESCC(C)(C)c1nc(N)cc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C14H16N4O2/c1-14(2,3)13-16-11(8-12(15)17-13)9-5-4-6-10(7-9)18(19)20/h4-8H,1-3H3,(H2,15,16,17)
InChIKeyVBMIMLMKTGDFDM-UHFFFAOYSA-N
XLogP2.93
TPSA94.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-tert-butyl-4-chloro-6-(3-nitrophenyl)pyrimidine
CID 80952591
1-(4-tert-butylphenyl)-3-nitrobenzene
CID 67097835
3-(3-nitrophenyl)-1,2-oxazol-5-amine
CID 20983345
2,6-dimethyl-4-(3-nitrophenyl)pyridine
CID 3016152
[4-methyl-6-(3-nitrophenyl)pyrimidin-2-yl]hydrazine
CID 82192470
2,4-bis(3-nitrophenyl)-1,3-thiazole
CID 45142332
2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 61264368
3-tert-butyl-1-methyl-5-(3-nitrophenyl)pyrazole
CID 154682928
4-[3-(4-methylphenyl)phenyl]-6-(4-nitrophenyl)pyrimidin-2-amine
CID 59104297
1-(3-nitrophenyl)-3-phenylbenzene
CID 12623202
2-tert-butyl-4,6-diphenylpyrimidine
CID 90180530
4-(3-nitrophenyl)-6-pyrrolidin-1-ylpyrimidin-2-amine
CID 142998023

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-(3-nitrophenyl)pyrimidin-4-amine?
The IUPAC name of 2-tert-butyl-6-(3-nitrophenyl)pyrimidin-4-amine (CID 80951953) is 2-tert-butyl-6-(3-nitrophenyl)pyrimidin-4-amine.
What is the SMILES notation for 2-tert-butyl-6-(3-nitrophenyl)pyrimidin-4-amine?
The canonical SMILES for 2-tert-butyl-6-(3-nitrophenyl)pyrimidin-4-amine is CC(C)(C)c1nc(N)cc(-c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of 2-tert-butyl-6-(3-nitrophenyl)pyrimidin-4-amine?
The InChIKey is VBMIMLMKTGDFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2/c1-14(2,3)13-16-11(8-12(15)17-13)9-5-4-6-10(7-9)18(19)20/h4-8H,1-3H3,(H2,15,16,17).
What are the key properties of 2-tert-butyl-6-(3-nitrophenyl)pyrimidin-4-amine?
2-tert-butyl-6-(3-nitrophenyl)pyrimidin-4-amine has a molecular weight of 272.31 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-(3-nitrophenyl)pyrimidin-4-amine is sourced from PubChem (CID 80951953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).