4-N-(4-bromo-3-methylphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine

C12H12BrN5O2 — CID 80759625

IUPAC4-N-(4-bromo-3-methylphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
SMILESCNc1ncnc(Nc2ccc(Br)c(C)c2)c1[N+](=O)[O-]
InChIInChI=1S/C12H12BrN5O2/c1-7-5-8(3-4-9(7)13)17-12-10(18(19)20)11(14-2)15-6-16-12/h3-6H,1-2H3,(H2,14,15,16,17)
InChIKeyNGIZINCXIRHOID-UHFFFAOYSA-N
MW338.17 g/mol
LogP3.24
Rot. Bonds4

About 4-N-(4-bromo-3-methylphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine

4-N-(4-bromo-3-methylphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine (PubChem CID 80759625) has the molecular formula C12H12BrN5O2 and a molecular weight of 338.17 g/mol. Its IUPAC name is 4-N-(4-bromo-3-methylphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(4-bromo-3-methylphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
PubChem CID80759625
Molecular FormulaC12H12BrN5O2
Molecular Weight338.17 g/mol
Exact Mass337.02
IUPAC Name4-N-(4-bromo-3-methylphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
SMILESCNc1ncnc(Nc2ccc(Br)c(C)c2)c1[N+](=O)[O-]
InChIInChI=1S/C12H12BrN5O2/c1-7-5-8(3-4-9(7)13)17-12-10(18(19)20)11(14-2)15-6-16-12/h3-6H,1-2H3,(H2,14,15,16,17)
InChIKeyNGIZINCXIRHOID-UHFFFAOYSA-N
XLogP3.24
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.17
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(4-bromo-3-methylphenyl)-6-hydrazinyl-5-nitropyrimidin-4-amine
CID 80920273
4-N-(4-bromo-3-methylphenyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 80749158
4-N-(4-chloro-3-fluorophenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 80804001
4-N-(2,4-dimethylphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23486905
4-N-(4-methoxyphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23486954
4-N-(3-fluoro-4-methoxyphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 80773271
4-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]benzonitrile
CID 80760375
N-(4-bromo-3-chlorophenyl)-6-hydrazinyl-5-nitropyrimidin-4-amine
CID 107617966
4-N-(4-bromo-3-chlorophenyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 107617798
6-N-(3-bromophenyl)-4-N-(3,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23479519
1-[3-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 23486043
4-N-(3-chloro-4-methylphenyl)-6-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23485292

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-bromo-3-methylphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-(4-bromo-3-methylphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine (CID 80759625) is 4-N-(4-bromo-3-methylphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(4-bromo-3-methylphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(4-bromo-3-methylphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine is CNc1ncnc(Nc2ccc(Br)c(C)c2)c1[N+](=O)[O-].
What is the InChIKey of 4-N-(4-bromo-3-methylphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine?
The InChIKey is NGIZINCXIRHOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN5O2/c1-7-5-8(3-4-9(7)13)17-12-10(18(19)20)11(14-2)15-6-16-12/h3-6H,1-2H3,(H2,14,15,16,17).
What are the key properties of 4-N-(4-bromo-3-methylphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine?
4-N-(4-bromo-3-methylphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine has a molecular weight of 338.17 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-bromo-3-methylphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 80759625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).