5-bromo-N-(4-methyl-3-nitrophenyl)pyrimidin-4-amine

C11H9BrN4O2 — CID 66342408

IUPAC5-bromo-N-(4-methyl-3-nitrophenyl)pyrimidin-4-amine
SMILESCc1ccc(Nc2ncncc2Br)cc1[N+](=O)[O-]
InChIInChI=1S/C11H9BrN4O2/c1-7-2-3-8(4-10(7)16(17)18)15-11-9(12)5-13-6-14-11/h2-6H,1H3,(H,13,14,15)
InChIKeyCNYVGYMVDXMEIC-UHFFFAOYSA-N
MW309.12 g/mol
LogP3.20
Rot. Bonds3

About 5-bromo-N-(4-methyl-3-nitrophenyl)pyrimidin-4-amine

5-bromo-N-(4-methyl-3-nitrophenyl)pyrimidin-4-amine (PubChem CID 66342408) has the molecular formula C11H9BrN4O2 and a molecular weight of 309.12 g/mol. Its IUPAC name is 5-bromo-N-(4-methyl-3-nitrophenyl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-N-(4-methyl-3-nitrophenyl)pyrimidin-4-amine
PubChem CID66342408
Molecular FormulaC11H9BrN4O2
Molecular Weight309.12 g/mol
Exact Mass307.99
IUPAC Name5-bromo-N-(4-methyl-3-nitrophenyl)pyrimidin-4-amine
SMILESCc1ccc(Nc2ncncc2Br)cc1[N+](=O)[O-]
InChIInChI=1S/C11H9BrN4O2/c1-7-2-3-8(4-10(7)16(17)18)15-11-9(12)5-13-6-14-11/h2-6H,1H3,(H,13,14,15)
InChIKeyCNYVGYMVDXMEIC-UHFFFAOYSA-N
XLogP3.20
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.12
LogP ≤ 53.20
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

5-bromo-N-(3-bromo-4-methylphenyl)pyrimidin-4-amine
CID 66318405
5-bromo-N-(3,4-dimethylphenyl)-3-nitropyridin-2-amine
CID 63462334
5-bromo-6-methyl-N-(4-methyl-3-nitrophenyl)pyridin-2-amine
CID 114047534
5-bromo-1-methyl-3-(4-methyl-3-nitroanilino)pyrazin-2-one
CID 172525035
5-bromo-N-(2,6-dimethylphenyl)pyrimidin-4-amine
CID 66342196
N-(4-bromo-3-methylphenyl)-6-hydrazinyl-5-nitropyrimidin-4-amine
CID 80920273
4-N-(5-bromopyrimidin-4-yl)benzene-1,4-diamine
CID 66339869
5-chloro-4-(4-methyl-3-nitroanilino)-1H-pyrimidin-6-one
CID 136970951
N-(4-methylsulfonylphenyl)-5-nitropyrimidin-4-amine
CID 141150200
4-N-(4-bromo-3-methylphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 80759625
N-(4-bromo-3-methylphenyl)-5-iodopyrimidin-4-amine
CID 66340130
5-[(5-bromo-3-nitro-2-pyridinyl)amino]-2-methylbenzoic acid
CID 63652651

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(4-methyl-3-nitrophenyl)pyrimidin-4-amine?
The IUPAC name of 5-bromo-N-(4-methyl-3-nitrophenyl)pyrimidin-4-amine (CID 66342408) is 5-bromo-N-(4-methyl-3-nitrophenyl)pyrimidin-4-amine.
What is the SMILES notation for 5-bromo-N-(4-methyl-3-nitrophenyl)pyrimidin-4-amine?
The canonical SMILES for 5-bromo-N-(4-methyl-3-nitrophenyl)pyrimidin-4-amine is Cc1ccc(Nc2ncncc2Br)cc1[N+](=O)[O-].
What is the InChIKey of 5-bromo-N-(4-methyl-3-nitrophenyl)pyrimidin-4-amine?
The InChIKey is CNYVGYMVDXMEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN4O2/c1-7-2-3-8(4-10(7)16(17)18)15-11-9(12)5-13-6-14-11/h2-6H,1H3,(H,13,14,15).
What are the key properties of 5-bromo-N-(4-methyl-3-nitrophenyl)pyrimidin-4-amine?
5-bromo-N-(4-methyl-3-nitrophenyl)pyrimidin-4-amine has a molecular weight of 309.12 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(4-methyl-3-nitrophenyl)pyrimidin-4-amine is sourced from PubChem (CID 66342408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).