2-(4-fluoro-2-methyl-5-nitroanilino)-4-(1-methylindol-3-yl)pyrimidine-5-carbonitrile

C21H15FN6O2 — CID 130398627

IUPAC2-(4-fluoro-2-methyl-5-nitroanilino)-4-(1-methylindol-3-yl)pyrimidine-5-carbonitrile
SMILESCc1cc(F)c([N+](=O)[O-])cc1Nc1ncc(C#N)c(-c2cn(C)c3ccccc23)n1
InChIInChI=1S/C21H15FN6O2/c1-12-7-16(22)19(28(29)30)8-17(12)25-21-24-10-13(9-23)20(26-21)15-11-27(2)18-6-4-3-5-14(15)18/h3-8,10-11H,1-2H3,(H,24,25,26)
InChIKeyZXSWOORTSYBEOJ-UHFFFAOYSA-N
MW402.39 g/mol
LogP4.61
Rot. Bonds4

About 2-(4-fluoro-2-methyl-5-nitroanilino)-4-(1-methylindol-3-yl)pyrimidine-5-carbonitrile

2-(4-fluoro-2-methyl-5-nitroanilino)-4-(1-methylindol-3-yl)pyrimidine-5-carbonitrile (PubChem CID 130398627) has the molecular formula C21H15FN6O2 and a molecular weight of 402.39 g/mol. Its IUPAC name is 2-(4-fluoro-2-methyl-5-nitroanilino)-4-(1-methylindol-3-yl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(4-fluoro-2-methyl-5-nitroanilino)-4-(1-methylindol-3-yl)pyrimidine-5-carbonitrile
PubChem CID130398627
Molecular FormulaC21H15FN6O2
Molecular Weight402.39 g/mol
Exact Mass402.12
IUPAC Name2-(4-fluoro-2-methyl-5-nitroanilino)-4-(1-methylindol-3-yl)pyrimidine-5-carbonitrile
SMILESCc1cc(F)c([N+](=O)[O-])cc1Nc1ncc(C#N)c(-c2cn(C)c3ccccc23)n1
InChIInChI=1S/C21H15FN6O2/c1-12-7-16(22)19(28(29)30)8-17(12)25-21-24-10-13(9-23)20(26-21)15-11-27(2)18-6-4-3-5-14(15)18/h3-8,10-11H,1-2H3,(H,24,25,26)
InChIKeyZXSWOORTSYBEOJ-UHFFFAOYSA-N
XLogP4.61
TPSA109.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.39
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(4-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindazol-3-yl)pyrimidine-5-carbonitrile
CID 130217886
5-chloro-N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine
CID 71239282
2-[3-[5-ethyl-2-(4-fluoro-2-methyl-5-nitroanilino)pyrimidin-4-yl]indol-1-yl]acetamide
CID 130208307
carbon dioxide;4-(1,4-dimethylindol-3-yl)-N-(4-fluoro-2-methyl-5-nitrophenyl)pyrimidin-2-amine
CID 158143329
1-[2-(4-fluoro-2-methyl-5-nitroanilino)-4-(1-methylindazol-3-yl)pyrimidin-5-yl]butan-2-one
CID 159619127
2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(9-methyl-10-oxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidine-5-carbonitrile;methane
CID 157267991
N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine;hydrochloride
CID 118704809
4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-N-(4-fluoro-2-methyl-5-nitrophenyl)-5-pyrrolidin-1-ylpyrimidin-2-amine
CID 129222160
N-[2-(4-fluoro-2-methyl-5-nitroanilino)-4-(3-methylindol-1-yl)pyrimidin-5-yl]propanamide
CID 159400210
N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-2,2-dimethylpropanamide;methane
CID 157246123
2-chloro-4-(1-cyclopropylindol-3-yl)pyrimidine-5-carbonitrile;1-cyclopropylindole;4-(1-cyclopropylindol-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidine-5-carbonitrile;2,4-dichloropyrimidine-5-carbonitrile;4-fluoro-2-methoxy-5-nitroaniline
CID 167684047
2-[3-[2-(4-fluoro-2-methyl-5-nitroanilino)pyrimidin-4-yl]indol-1-yl]acetamide;methane
CID 161177840

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-2-methyl-5-nitroanilino)-4-(1-methylindol-3-yl)pyrimidine-5-carbonitrile?
The IUPAC name of 2-(4-fluoro-2-methyl-5-nitroanilino)-4-(1-methylindol-3-yl)pyrimidine-5-carbonitrile (CID 130398627) is 2-(4-fluoro-2-methyl-5-nitroanilino)-4-(1-methylindol-3-yl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(4-fluoro-2-methyl-5-nitroanilino)-4-(1-methylindol-3-yl)pyrimidine-5-carbonitrile?
The canonical SMILES for 2-(4-fluoro-2-methyl-5-nitroanilino)-4-(1-methylindol-3-yl)pyrimidine-5-carbonitrile is Cc1cc(F)c([N+](=O)[O-])cc1Nc1ncc(C#N)c(-c2cn(C)c3ccccc23)n1.
What is the InChIKey of 2-(4-fluoro-2-methyl-5-nitroanilino)-4-(1-methylindol-3-yl)pyrimidine-5-carbonitrile?
The InChIKey is ZXSWOORTSYBEOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN6O2/c1-12-7-16(22)19(28(29)30)8-17(12)25-21-24-10-13(9-23)20(26-21)15-11-27(2)18-6-4-3-5-14(15)18/h3-8,10-11H,1-2H3,(H,24,25,26).
What are the key properties of 2-(4-fluoro-2-methyl-5-nitroanilino)-4-(1-methylindol-3-yl)pyrimidine-5-carbonitrile?
2-(4-fluoro-2-methyl-5-nitroanilino)-4-(1-methylindol-3-yl)pyrimidine-5-carbonitrile has a molecular weight of 402.39 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-2-methyl-5-nitroanilino)-4-(1-methylindol-3-yl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 130398627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).