2-[3-[2-(4-fluoro-2-methyl-5-nitroanilino)pyrimidin-4-yl]indol-1-yl]acetamide;methane

C22H21FN6O3 — CID 161177840

IUPAC2-[3-[2-(4-fluoro-2-methyl-5-nitroanilino)pyrimidin-4-yl]indol-1-yl]acetamide;methane
SMILESC.Cc1cc(F)c([N+](=O)[O-])cc1Nc1nccc(-c2cn(CC(N)=O)c3ccccc23)n1
InChIInChI=1S/C21H17FN6O3.CH4/c1-12-8-15(22)19(28(30)31)9-17(12)26-21-24-7-6-16(25-21)14-10-27(11-20(23)29)18-5-3-2-4-13(14)18;/h2-10H,11H2,1H3,(H2,23,29)(H,24,25,26);1H4
InChIKeyUSAYEFMKGRZARN-UHFFFAOYSA-N
MW436.45 g/mol
LogP4.32
Rot. Bonds6

About 2-[3-[2-(4-fluoro-2-methyl-5-nitroanilino)pyrimidin-4-yl]indol-1-yl]acetamide;methane

2-[3-[2-(4-fluoro-2-methyl-5-nitroanilino)pyrimidin-4-yl]indol-1-yl]acetamide;methane (PubChem CID 161177840) has the molecular formula C22H21FN6O3 and a molecular weight of 436.45 g/mol. Its IUPAC name is 2-[3-[2-(4-fluoro-2-methyl-5-nitroanilino)pyrimidin-4-yl]indol-1-yl]acetamide;methane.

Molecular Properties

Compound Name2-[3-[2-(4-fluoro-2-methyl-5-nitroanilino)pyrimidin-4-yl]indol-1-yl]acetamide;methane
PubChem CID161177840
Molecular FormulaC22H21FN6O3
Molecular Weight436.45 g/mol
Exact Mass436.17
IUPAC Name2-[3-[2-(4-fluoro-2-methyl-5-nitroanilino)pyrimidin-4-yl]indol-1-yl]acetamide;methane
SMILESC.Cc1cc(F)c([N+](=O)[O-])cc1Nc1nccc(-c2cn(CC(N)=O)c3ccccc23)n1
InChIInChI=1S/C21H17FN6O3.CH4/c1-12-8-15(22)19(28(30)31)9-17(12)26-21-24-7-6-16(25-21)14-10-27(11-20(23)29)18-5-3-2-4-13(14)18;/h2-10H,11H2,1H3,(H2,23,29)(H,24,25,26);1H4
InChIKeyUSAYEFMKGRZARN-UHFFFAOYSA-N
XLogP4.32
TPSA128.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.45
LogP ≤ 54.32
H-Bond Donors ≤ 52
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-[3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]pyrimidin-4-yl]indol-1-yl]acetamide;methane
CID 159212255
2-[3-[5-ethyl-2-(4-fluoro-2-methyl-5-nitroanilino)pyrimidin-4-yl]indol-1-yl]acetamide
CID 130208307
N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-amine
CID 130412923
carbon dioxide;4-(1,4-dimethylindol-3-yl)-N-(4-fluoro-2-methyl-5-nitrophenyl)pyrimidin-2-amine
CID 158143329
N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine;hydrochloride
CID 118704809
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
4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-[4-(1-propan-2-ylsulfonylindol-3-yl)pyrimidin-2-yl]benzene-1,4-diamine;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-propan-2-ylsulfonylindol-3-yl)pyrimidin-2-amine;N,N',N'-trimethylethane-1,2-diamine
CID 160649642
1-[2-(4-fluoro-2-methyl-5-nitroanilino)-4-(1-methylindazol-3-yl)pyrimidin-5-yl]butan-2-one
CID 159619127
4-bromo-2-methoxy-5-nitroaniline;3-(2-chloropyrimidin-4-yl)-1-methylindole;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine
CID 159220544
4-N-(4-aminobutyl)-2-methoxy-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine
CID 156788101
4-N-[2-(dimethylamino)ethyl]-3-fluoro-2-methoxy-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine
CID 118913177

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(4-fluoro-2-methyl-5-nitroanilino)pyrimidin-4-yl]indol-1-yl]acetamide;methane?
The IUPAC name of 2-[3-[2-(4-fluoro-2-methyl-5-nitroanilino)pyrimidin-4-yl]indol-1-yl]acetamide;methane (CID 161177840) is 2-[3-[2-(4-fluoro-2-methyl-5-nitroanilino)pyrimidin-4-yl]indol-1-yl]acetamide;methane.
What is the SMILES notation for 2-[3-[2-(4-fluoro-2-methyl-5-nitroanilino)pyrimidin-4-yl]indol-1-yl]acetamide;methane?
The canonical SMILES for 2-[3-[2-(4-fluoro-2-methyl-5-nitroanilino)pyrimidin-4-yl]indol-1-yl]acetamide;methane is C.Cc1cc(F)c([N+](=O)[O-])cc1Nc1nccc(-c2cn(CC(N)=O)c3ccccc23)n1.
What is the InChIKey of 2-[3-[2-(4-fluoro-2-methyl-5-nitroanilino)pyrimidin-4-yl]indol-1-yl]acetamide;methane?
The InChIKey is USAYEFMKGRZARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN6O3.CH4/c1-12-8-15(22)19(28(30)31)9-17(12)26-21-24-7-6-16(25-21)14-10-27(11-20(23)29)18-5-3-2-4-13(14)18;/h2-10H,11H2,1H3,(H2,23,29)(H,24,25,26);1H4.
What are the key properties of 2-[3-[2-(4-fluoro-2-methyl-5-nitroanilino)pyrimidin-4-yl]indol-1-yl]acetamide;methane?
2-[3-[2-(4-fluoro-2-methyl-5-nitroanilino)pyrimidin-4-yl]indol-1-yl]acetamide;methane has a molecular weight of 436.45 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(4-fluoro-2-methyl-5-nitroanilino)pyrimidin-4-yl]indol-1-yl]acetamide;methane is sourced from PubChem (CID 161177840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).