6-(5-bromo-2-methylphenyl)-4-N-(4-nitrophenyl)pyrimidine-2,4-diamine

C17H14BrN5O2 — CID 11384005

IUPAC6-(5-bromo-2-methylphenyl)-4-N-(4-nitrophenyl)pyrimidine-2,4-diamine
SMILESCc1ccc(Br)cc1-c1cc(Nc2ccc([N+](=O)[O-])cc2)nc(N)n1
InChIInChI=1S/C17H14BrN5O2/c1-10-2-3-11(18)8-14(10)15-9-16(22-17(19)21-15)20-12-4-6-13(7-5-12)23(24)25/h2-9H,1H3,(H3,19,20,21,22)
InChIKeyISFNMSPMWTWKMA-UHFFFAOYSA-N
MW400.24 g/mol
LogP4.45
Rot. Bonds4

About 6-(5-bromo-2-methylphenyl)-4-N-(4-nitrophenyl)pyrimidine-2,4-diamine

6-(5-bromo-2-methylphenyl)-4-N-(4-nitrophenyl)pyrimidine-2,4-diamine (PubChem CID 11384005) has the molecular formula C17H14BrN5O2 and a molecular weight of 400.24 g/mol. Its IUPAC name is 6-(5-bromo-2-methylphenyl)-4-N-(4-nitrophenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-(5-bromo-2-methylphenyl)-4-N-(4-nitrophenyl)pyrimidine-2,4-diamine
PubChem CID11384005
Molecular FormulaC17H14BrN5O2
Molecular Weight400.24 g/mol
Exact Mass399.03
IUPAC Name6-(5-bromo-2-methylphenyl)-4-N-(4-nitrophenyl)pyrimidine-2,4-diamine
SMILESCc1ccc(Br)cc1-c1cc(Nc2ccc([N+](=O)[O-])cc2)nc(N)n1
InChIInChI=1S/C17H14BrN5O2/c1-10-2-3-11(18)8-14(10)15-9-16(22-17(19)21-15)20-12-4-6-13(7-5-12)23(24)25/h2-9H,1H3,(H3,19,20,21,22)
InChIKeyISFNMSPMWTWKMA-UHFFFAOYSA-N
XLogP4.45
TPSA106.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.24
LogP ≤ 54.45
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

4-[[2-amino-6-[5-bromo-2-(methoxymethyl)phenyl]pyrimidin-4-yl]amino]-N-hydroxybenzamide
CID 59788242
6-(5-bromo-2-butoxyphenyl)-4-N-(4-chlorophenyl)pyrimidine-2,4-diamine
CID 42607220
N-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]-5-nitropyridine-2-carboxamide
CID 59458006
(NE)-N-[1-[4-[[2-amino-6-(5-bromo-2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]ethylidene]hydroxylamine
CID 59788231
N-[5-[(2-amino-6-methylpyrimidin-4-yl)amino]-2-pyridinyl]-4-nitrobenzamide
CID 59458008
2-amino-3-methyl-5-(4-nitroanilino)benzenethiol
CID 70490252
4-(2-methylphenyl)-N-(4-nitrophenyl)-1,3-thiazol-2-amine
CID 135223031
3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-amine
CID 62469803
N-(4-bromo-2-methylphenyl)-5-nitropyridin-2-amine
CID 4764031
1-bromo-4-nitrobenzene;ethane
CID 91498714
N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-nitrobenzenesulfonamide
CID 122297886
5-bromo-2-(2-methyl-5-nitrophenyl)pyrimidin-4-amine
CID 66304278

Frequently Asked Questions

What is the IUPAC name of 6-(5-bromo-2-methylphenyl)-4-N-(4-nitrophenyl)pyrimidine-2,4-diamine?
The IUPAC name of 6-(5-bromo-2-methylphenyl)-4-N-(4-nitrophenyl)pyrimidine-2,4-diamine (CID 11384005) is 6-(5-bromo-2-methylphenyl)-4-N-(4-nitrophenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 6-(5-bromo-2-methylphenyl)-4-N-(4-nitrophenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 6-(5-bromo-2-methylphenyl)-4-N-(4-nitrophenyl)pyrimidine-2,4-diamine is Cc1ccc(Br)cc1-c1cc(Nc2ccc([N+](=O)[O-])cc2)nc(N)n1.
What is the InChIKey of 6-(5-bromo-2-methylphenyl)-4-N-(4-nitrophenyl)pyrimidine-2,4-diamine?
The InChIKey is ISFNMSPMWTWKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN5O2/c1-10-2-3-11(18)8-14(10)15-9-16(22-17(19)21-15)20-12-4-6-13(7-5-12)23(24)25/h2-9H,1H3,(H3,19,20,21,22).
What are the key properties of 6-(5-bromo-2-methylphenyl)-4-N-(4-nitrophenyl)pyrimidine-2,4-diamine?
6-(5-bromo-2-methylphenyl)-4-N-(4-nitrophenyl)pyrimidine-2,4-diamine has a molecular weight of 400.24 g/mol, XLogP of 4.45, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-bromo-2-methylphenyl)-4-N-(4-nitrophenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 11384005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).