1-[2-(4-fluoro-2-methyl-5-nitroanilino)-4-(1-methylindazol-3-yl)pyrimidin-5-yl]butan-2-one

C23H21FN6O3 — CID 159619127

IUPAC1-[2-(4-fluoro-2-methyl-5-nitroanilino)-4-(1-methylindazol-3-yl)pyrimidin-5-yl]butan-2-one
SMILESCCC(=O)Cc1cnc(Nc2cc([N+](=O)[O-])c(F)cc2C)nc1-c1nn(C)c2ccccc12
InChIInChI=1S/C23H21FN6O3/c1-4-15(31)10-14-12-25-23(26-18-11-20(30(32)33)17(24)9-13(18)2)27-21(14)22-16-7-5-6-8-19(16)29(3)28-22/h5-9,11-12H,4,10H2,1-3H3,(H,25,26,27)
InChIKeyMNRAUEURVABWLI-UHFFFAOYSA-N
MW448.46 g/mol
LogP4.65
Rot. Bonds7

About 1-[2-(4-fluoro-2-methyl-5-nitroanilino)-4-(1-methylindazol-3-yl)pyrimidin-5-yl]butan-2-one

1-[2-(4-fluoro-2-methyl-5-nitroanilino)-4-(1-methylindazol-3-yl)pyrimidin-5-yl]butan-2-one (PubChem CID 159619127) has the molecular formula C23H21FN6O3 and a molecular weight of 448.46 g/mol. Its IUPAC name is 1-[2-(4-fluoro-2-methyl-5-nitroanilino)-4-(1-methylindazol-3-yl)pyrimidin-5-yl]butan-2-one.

Molecular Properties

Compound Name1-[2-(4-fluoro-2-methyl-5-nitroanilino)-4-(1-methylindazol-3-yl)pyrimidin-5-yl]butan-2-one
PubChem CID159619127
Molecular FormulaC23H21FN6O3
Molecular Weight448.46 g/mol
Exact Mass448.17
IUPAC Name1-[2-(4-fluoro-2-methyl-5-nitroanilino)-4-(1-methylindazol-3-yl)pyrimidin-5-yl]butan-2-one
SMILESCCC(=O)Cc1cnc(Nc2cc([N+](=O)[O-])c(F)cc2C)nc1-c1nn(C)c2ccccc12
InChIInChI=1S/C23H21FN6O3/c1-4-15(31)10-14-12-25-23(26-18-11-20(30(32)33)17(24)9-13(18)2)27-21(14)22-16-7-5-6-8-19(16)29(3)28-22/h5-9,11-12H,4,10H2,1-3H3,(H,25,26,27)
InChIKeyMNRAUEURVABWLI-UHFFFAOYSA-N
XLogP4.65
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.46
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[2-(4-fluoro-2-methyl-5-nitroanilino)-4-(1-methylindazol-3-yl)pyrimidin-5-yl]butan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindazol-3-yl)pyrimidin-5-yl]propanamide
CID 118618137
1-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methylanilino]-4-(1-methylindazol-3-yl)pyrimidin-5-yl]butan-2-one
CID 148944081
2-[3-[5-ethyl-2-(4-fluoro-2-methyl-5-nitroanilino)pyrimidin-4-yl]indol-1-yl]acetamide
CID 130208307
2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindazol-3-yl)pyrimidine-5-carbonitrile
CID 130217886
N-[2-(4-fluoro-2-methyl-5-nitroanilino)-4-(3-methylindol-1-yl)pyrimidin-5-yl]propanamide
CID 159400210
2-(4-fluoro-2-methyl-5-nitroanilino)-4-(1-methylindol-3-yl)pyrimidine-5-carbonitrile
CID 130398627
2-[3-[2-(4-fluoro-2-methyl-5-nitroanilino)pyrimidin-4-yl]indol-1-yl]acetamide;methane
CID 161177840
potassium;hydride;potassiopotassium;propan-2-yl 2-(4-fluoro-2-methyl-5-nitroanilino)-4-(3-methylindol-1-yl)pyrimidine-5-carboxylate
CID 157237730
5-chloro-N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine
CID 71239282
N-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methylanilino]-4-(1-methylindazol-3-yl)pyrimidin-5-yl]propanamide
CID 162255075
propan-2-yl 2-(4-fluoro-2-methyl-5-nitroanilino)-4-imidazo[1,2-a]pyridin-3-ylpyrimidine-5-carboxylate
CID 130208300
carbon dioxide;4-(1,4-dimethylindol-3-yl)-N-(4-fluoro-2-methyl-5-nitrophenyl)pyrimidin-2-amine
CID 158143329

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluoro-2-methyl-5-nitroanilino)-4-(1-methylindazol-3-yl)pyrimidin-5-yl]butan-2-one?
The IUPAC name of 1-[2-(4-fluoro-2-methyl-5-nitroanilino)-4-(1-methylindazol-3-yl)pyrimidin-5-yl]butan-2-one (CID 159619127) is 1-[2-(4-fluoro-2-methyl-5-nitroanilino)-4-(1-methylindazol-3-yl)pyrimidin-5-yl]butan-2-one.
What is the SMILES notation for 1-[2-(4-fluoro-2-methyl-5-nitroanilino)-4-(1-methylindazol-3-yl)pyrimidin-5-yl]butan-2-one?
The canonical SMILES for 1-[2-(4-fluoro-2-methyl-5-nitroanilino)-4-(1-methylindazol-3-yl)pyrimidin-5-yl]butan-2-one is CCC(=O)Cc1cnc(Nc2cc([N+](=O)[O-])c(F)cc2C)nc1-c1nn(C)c2ccccc12.
What is the InChIKey of 1-[2-(4-fluoro-2-methyl-5-nitroanilino)-4-(1-methylindazol-3-yl)pyrimidin-5-yl]butan-2-one?
The InChIKey is MNRAUEURVABWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6O3/c1-4-15(31)10-14-12-25-23(26-18-11-20(30(32)33)17(24)9-13(18)2)27-21(14)22-16-7-5-6-8-19(16)29(3)28-22/h5-9,11-12H,4,10H2,1-3H3,(H,25,26,27).
What are the key properties of 1-[2-(4-fluoro-2-methyl-5-nitroanilino)-4-(1-methylindazol-3-yl)pyrimidin-5-yl]butan-2-one?
1-[2-(4-fluoro-2-methyl-5-nitroanilino)-4-(1-methylindazol-3-yl)pyrimidin-5-yl]butan-2-one has a molecular weight of 448.46 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluoro-2-methyl-5-nitroanilino)-4-(1-methylindazol-3-yl)pyrimidin-5-yl]butan-2-one is sourced from PubChem (CID 159619127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).