1-fluoro-2-methyl-4-nitrobenzene;4-methyl-2-[(2-methyl-4-nitrophenyl)methyl]pyrimidine;4-methylpyrimidin-2-amine

C25H26FN7O4 — CID 159855604

IUPAC1-fluoro-2-methyl-4-nitrobenzene;4-methyl-2-[(2-methyl-4-nitrophenyl)methyl]pyrimidine;4-methylpyrimidin-2-amine
SMILESCc1cc([N+](=O)[O-])ccc1F.Cc1ccnc(Cc2ccc([N+](=O)[O-])cc2C)n1.Cc1ccnc(N)n1
InChIInChI=1S/C13H13N3O2.C7H6FNO2.C5H7N3/c1-9-7-12(16(17)18)4-3-11(9)8-13-14-6-5-10(2)15-13;1-5-4-6(9(10)11)2-3-7(5)8;1-4-2-3-7-5(6)8-4/h3-7H,8H2,1-2H3;2-4H,1H3;2-3H,1H3,(H2,6,7,8)
InChIKeyNQMIJTXINRGEQW-UHFFFAOYSA-N
MW507.53 g/mol
LogP5.00
Rot. Bonds4

About 1-fluoro-2-methyl-4-nitrobenzene;4-methyl-2-[(2-methyl-4-nitrophenyl)methyl]pyrimidine;4-methylpyrimidin-2-amine

1-fluoro-2-methyl-4-nitrobenzene;4-methyl-2-[(2-methyl-4-nitrophenyl)methyl]pyrimidine;4-methylpyrimidin-2-amine (PubChem CID 159855604) has the molecular formula C25H26FN7O4 and a molecular weight of 507.53 g/mol. Its IUPAC name is 1-fluoro-2-methyl-4-nitrobenzene;4-methyl-2-[(2-methyl-4-nitrophenyl)methyl]pyrimidine;4-methylpyrimidin-2-amine.

Molecular Properties

Compound Name1-fluoro-2-methyl-4-nitrobenzene;4-methyl-2-[(2-methyl-4-nitrophenyl)methyl]pyrimidine;4-methylpyrimidin-2-amine
PubChem CID159855604
Molecular FormulaC25H26FN7O4
Molecular Weight507.53 g/mol
Exact Mass507.20
IUPAC Name1-fluoro-2-methyl-4-nitrobenzene;4-methyl-2-[(2-methyl-4-nitrophenyl)methyl]pyrimidine;4-methylpyrimidin-2-amine
SMILESCc1cc([N+](=O)[O-])ccc1F.Cc1ccnc(Cc2ccc([N+](=O)[O-])cc2C)n1.Cc1ccnc(N)n1
InChIInChI=1S/C13H13N3O2.C7H6FNO2.C5H7N3/c1-9-7-12(16(17)18)4-3-11(9)8-13-14-6-5-10(2)15-13;1-5-4-6(9(10)11)2-3-7(5)8;1-4-2-3-7-5(6)8-4/h3-7H,8H2,1-2H3;2-4H,1H3;2-3H,1H3,(H2,6,7,8)
InChIKeyNQMIJTXINRGEQW-UHFFFAOYSA-N
XLogP5.00
TPSA163.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.53
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

(NE)-N-[(7S)-2-amino-7-(4-fluoro-2-pyridin-3-ylphenyl)-4-methyl-7,8-dihydro-6H-quinazolin-5-ylidene]hydroxylamine
CID 46937132
2-(2-Methyl-5-nitroanilino)-4-(3-pyridyl)pyrimidine
CID 10686149
(3-Nitro-phenyl)-(4-pyridin-3-yl-pyrimidin-2-yl)-amine
CID 9860872
1-(2,6-Dimethylpyridin-4-yl)-4-fluoro-1-(3-(pyrimidin-5-yl)phenyl)-1H-isoindol-3-amine
CID 46206643
N-(3,4-difluorophenyl)-6-phenyl-2-pyridin-4-ylpyrimidin-4-amine
CID 70789681
2-(3-Nitrophenyl)quinazoline
CID 18315615
4-(3-Nitrophenyl)pyrimidin-2-amine
CID 2735382
2-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)quinazolin-4-amine
CID 1187253
6-(2-fluorophenyl)-2-phenyl-N-pyridin-4-ylpyrimidin-4-amine
CID 3466655
6-(4-Dimethylaminophenylethynyl)-5-(3-nitrophenyl)pyrimidin-4-ylamine
CID 44423508
N-benzyl-6-nitro-2-pyridin-3-ylquinazolin-4-amine;dihydrochloride
CID 45261657
5-fluoro-N-[[4-(6-methyl-3-pyridinyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)pyrimidin-4-amine
CID 60167806

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-methyl-4-nitrobenzene;4-methyl-2-[(2-methyl-4-nitrophenyl)methyl]pyrimidine;4-methylpyrimidin-2-amine?
The IUPAC name of 1-fluoro-2-methyl-4-nitrobenzene;4-methyl-2-[(2-methyl-4-nitrophenyl)methyl]pyrimidine;4-methylpyrimidin-2-amine (CID 159855604) is 1-fluoro-2-methyl-4-nitrobenzene;4-methyl-2-[(2-methyl-4-nitrophenyl)methyl]pyrimidine;4-methylpyrimidin-2-amine.
What is the SMILES notation for 1-fluoro-2-methyl-4-nitrobenzene;4-methyl-2-[(2-methyl-4-nitrophenyl)methyl]pyrimidine;4-methylpyrimidin-2-amine?
The canonical SMILES for 1-fluoro-2-methyl-4-nitrobenzene;4-methyl-2-[(2-methyl-4-nitrophenyl)methyl]pyrimidine;4-methylpyrimidin-2-amine is Cc1cc([N+](=O)[O-])ccc1F.Cc1ccnc(Cc2ccc([N+](=O)[O-])cc2C)n1.Cc1ccnc(N)n1.
What is the InChIKey of 1-fluoro-2-methyl-4-nitrobenzene;4-methyl-2-[(2-methyl-4-nitrophenyl)methyl]pyrimidine;4-methylpyrimidin-2-amine?
The InChIKey is NQMIJTXINRGEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2.C7H6FNO2.C5H7N3/c1-9-7-12(16(17)18)4-3-11(9)8-13-14-6-5-10(2)15-13;1-5-4-6(9(10)11)2-3-7(5)8;1-4-2-3-7-5(6)8-4/h3-7H,8H2,1-2H3;2-4H,1H3;2-3H,1H3,(H2,6,7,8).
What are the key properties of 1-fluoro-2-methyl-4-nitrobenzene;4-methyl-2-[(2-methyl-4-nitrophenyl)methyl]pyrimidine;4-methylpyrimidin-2-amine?
1-fluoro-2-methyl-4-nitrobenzene;4-methyl-2-[(2-methyl-4-nitrophenyl)methyl]pyrimidine;4-methylpyrimidin-2-amine has a molecular weight of 507.53 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-methyl-4-nitrobenzene;4-methyl-2-[(2-methyl-4-nitrophenyl)methyl]pyrimidine;4-methylpyrimidin-2-amine is sourced from PubChem (CID 159855604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).