[6-(3,4-difluoroanilino)-2-methylpyrimidin-4-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone

C21H18F2N4O — CID 112851113

IUPAC[6-(3,4-difluoroanilino)-2-methylpyrimidin-4-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone
SMILESCc1nc(Nc2ccc(F)c(F)c2)cc(C(=O)N2c3ccccc3CC2C)n1
InChIInChI=1S/C21H18F2N4O/c1-12-9-14-5-3-4-6-19(14)27(12)21(28)18-11-20(25-13(2)24-18)26-15-7-8-16(22)17(23)10-15/h3-8,10-12H,9H2,1-2H3,(H,24,25,26)
InChIKeyLLTJIWRAEZHMNA-UHFFFAOYSA-N
MW380.40 g/mol
LogP4.40
Rot. Bonds3

About [6-(3,4-difluoroanilino)-2-methylpyrimidin-4-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone

[6-(3,4-difluoroanilino)-2-methylpyrimidin-4-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone (PubChem CID 112851113) has the molecular formula C21H18F2N4O and a molecular weight of 380.40 g/mol. Its IUPAC name is [6-(3,4-difluoroanilino)-2-methylpyrimidin-4-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone.

Molecular Properties

Compound Name[6-(3,4-difluoroanilino)-2-methylpyrimidin-4-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone
PubChem CID112851113
Molecular FormulaC21H18F2N4O
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Name[6-(3,4-difluoroanilino)-2-methylpyrimidin-4-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone
SMILESCc1nc(Nc2ccc(F)c(F)c2)cc(C(=O)N2c3ccccc3CC2C)n1
InChIInChI=1S/C21H18F2N4O/c1-12-9-14-5-3-4-6-19(14)27(12)21(28)18-11-20(25-13(2)24-18)26-15-7-8-16(22)17(23)10-15/h3-8,10-12H,9H2,1-2H3,(H,24,25,26)
InChIKeyLLTJIWRAEZHMNA-UHFFFAOYSA-N
XLogP4.40
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[6-(3-chloroanilino)-2-methylpyrimidin-4-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 112850083
[2-(3,4-difluoroanilino)-4-pyridinyl]-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 109178919
[2-(2-fluoroanilino)-6-methylpyrimidin-4-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 109336761
[6-(3-chloro-4-fluoroanilino)-2-methylpyrimidin-4-yl]-(2,3-dihydroindol-1-yl)methanone
CID 112848727
[6-[(2-chlorophenyl)methylamino]-2-methylpyrimidin-4-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 109370002
[6-(3-chloro-4-fluoroanilino)-2-methylpyrimidin-4-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 112848812
[5-(4-fluoroanilino)pyrazin-2-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 109292582
(2-methyl-2,3-dihydroindol-1-yl)-[4-(2,3,4-trifluoroanilino)-2-pyridinyl]methanone
CID 109222608
3-(3,4-difluoroanilino)-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one
CID 109042608
(2-methyl-2,3-dihydroindol-1-yl)-[2-methyl-6-(oxolan-2-ylmethylamino)pyrimidin-4-yl]methanone
CID 109365813
[6-(dipropylamino)-2-methylpyrimidin-4-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 112847541
[5-(2,6-difluoroanilino)-2-pyridinyl]-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 109200832

Frequently Asked Questions

What is the IUPAC name of [6-(3,4-difluoroanilino)-2-methylpyrimidin-4-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone?
The IUPAC name of [6-(3,4-difluoroanilino)-2-methylpyrimidin-4-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone (CID 112851113) is [6-(3,4-difluoroanilino)-2-methylpyrimidin-4-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone.
What is the SMILES notation for [6-(3,4-difluoroanilino)-2-methylpyrimidin-4-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone?
The canonical SMILES for [6-(3,4-difluoroanilino)-2-methylpyrimidin-4-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone is Cc1nc(Nc2ccc(F)c(F)c2)cc(C(=O)N2c3ccccc3CC2C)n1.
What is the InChIKey of [6-(3,4-difluoroanilino)-2-methylpyrimidin-4-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone?
The InChIKey is LLTJIWRAEZHMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4O/c1-12-9-14-5-3-4-6-19(14)27(12)21(28)18-11-20(25-13(2)24-18)26-15-7-8-16(22)17(23)10-15/h3-8,10-12H,9H2,1-2H3,(H,24,25,26).
What are the key properties of [6-(3,4-difluoroanilino)-2-methylpyrimidin-4-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone?
[6-(3,4-difluoroanilino)-2-methylpyrimidin-4-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone has a molecular weight of 380.40 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3,4-difluoroanilino)-2-methylpyrimidin-4-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone is sourced from PubChem (CID 112851113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).