2-tert-butyl-4-chloro-6-(3-nitrophenyl)pyrimidine

C14H14ClN3O2 — CID 80952591

IUPAC2-tert-butyl-4-chloro-6-(3-nitrophenyl)pyrimidine
SMILESCC(C)(C)c1nc(Cl)cc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C14H14ClN3O2/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
InChIKeyMKBFDLIBYAPLFN-UHFFFAOYSA-N
MW291.74 g/mol
LogP4.00
Rot. Bonds2

About 2-tert-butyl-4-chloro-6-(3-nitrophenyl)pyrimidine

2-tert-butyl-4-chloro-6-(3-nitrophenyl)pyrimidine (PubChem CID 80952591) has the molecular formula C14H14ClN3O2 and a molecular weight of 291.74 g/mol. Its IUPAC name is 2-tert-butyl-4-chloro-6-(3-nitrophenyl)pyrimidine.

Molecular Properties

Compound Name2-tert-butyl-4-chloro-6-(3-nitrophenyl)pyrimidine
PubChem CID80952591
Molecular FormulaC14H14ClN3O2
Molecular Weight291.74 g/mol
Exact Mass291.08
IUPAC Name2-tert-butyl-4-chloro-6-(3-nitrophenyl)pyrimidine
SMILESCC(C)(C)c1nc(Cl)cc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C14H14ClN3O2/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
InChIKeyMKBFDLIBYAPLFN-UHFFFAOYSA-N
XLogP4.00
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.74
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-6-(3-nitrophenyl)pyrimidin-4-amine
CID 80951953
1-(4-tert-butylphenyl)-3-nitrobenzene
CID 67097835
2-chloro-6-ethyl-4-(3-nitrophenyl)pyridine
CID 13402562
2,6-dimethyl-4-(3-nitrophenyl)pyridine
CID 3016152
2-chloro-N-(3,3-dimethylbutan-2-yl)-6-(3-nitrophenyl)pyridine-3-carboxamide
CID 151751242
2-tert-butyl-4-chloro-6-(2,6-dimethoxyphenyl)pyrimidine
CID 116811210
2,4-bis(3-nitrophenyl)-1,3-thiazole
CID 45142332
3-tert-butyl-1-methyl-5-(3-nitrophenyl)pyrazole
CID 154682928
3,5-dichloro-2-methoxy-6-(3-nitrophenyl)pyridine
CID 121014556
2-tert-butyl-4,6-diphenylpyrimidine
CID 90180530
1-(3-nitrophenyl)-3-phenylbenzene
CID 12623202
[4-methyl-6-(3-nitrophenyl)pyrimidin-2-yl]hydrazine
CID 82192470

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-chloro-6-(3-nitrophenyl)pyrimidine?
The IUPAC name of 2-tert-butyl-4-chloro-6-(3-nitrophenyl)pyrimidine (CID 80952591) is 2-tert-butyl-4-chloro-6-(3-nitrophenyl)pyrimidine.
What is the SMILES notation for 2-tert-butyl-4-chloro-6-(3-nitrophenyl)pyrimidine?
The canonical SMILES for 2-tert-butyl-4-chloro-6-(3-nitrophenyl)pyrimidine is CC(C)(C)c1nc(Cl)cc(-c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of 2-tert-butyl-4-chloro-6-(3-nitrophenyl)pyrimidine?
The InChIKey is MKBFDLIBYAPLFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O2/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.
What are the key properties of 2-tert-butyl-4-chloro-6-(3-nitrophenyl)pyrimidine?
2-tert-butyl-4-chloro-6-(3-nitrophenyl)pyrimidine has a molecular weight of 291.74 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-chloro-6-(3-nitrophenyl)pyrimidine is sourced from PubChem (CID 80952591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).