[6-(3-chloro-4-fluoroanilino)-2-methylpyrimidin-4-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone

C21H18ClFN4O — CID 112848812

IUPAC[6-(3-chloro-4-fluoroanilino)-2-methylpyrimidin-4-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
SMILESCc1nc(Nc2ccc(F)c(Cl)c2)cc(C(=O)N2CCCc3ccccc32)n1
InChIInChI=1S/C21H18ClFN4O/c1-13-24-18(12-20(25-13)26-15-8-9-17(23)16(22)11-15)21(28)27-10-4-6-14-5-2-3-7-19(14)27/h2-3,5,7-9,11-12H,4,6,10H2,1H3,(H,24,25,26)
InChIKeyRRMVOMLZZLLEKV-UHFFFAOYSA-N
MW396.85 g/mol
LogP4.91
Rot. Bonds3

About [6-(3-chloro-4-fluoroanilino)-2-methylpyrimidin-4-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone

[6-(3-chloro-4-fluoroanilino)-2-methylpyrimidin-4-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone (PubChem CID 112848812) has the molecular formula C21H18ClFN4O and a molecular weight of 396.85 g/mol. Its IUPAC name is [6-(3-chloro-4-fluoroanilino)-2-methylpyrimidin-4-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone.

Molecular Properties

Compound Name[6-(3-chloro-4-fluoroanilino)-2-methylpyrimidin-4-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
PubChem CID112848812
Molecular FormulaC21H18ClFN4O
Molecular Weight396.85 g/mol
Exact Mass396.12
IUPAC Name[6-(3-chloro-4-fluoroanilino)-2-methylpyrimidin-4-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
SMILESCc1nc(Nc2ccc(F)c(Cl)c2)cc(C(=O)N2CCCc3ccccc32)n1
InChIInChI=1S/C21H18ClFN4O/c1-13-24-18(12-20(25-13)26-15-8-9-17(23)16(22)11-15)21(28)27-10-4-6-14-5-2-3-7-19(14)27/h2-3,5,7-9,11-12H,4,6,10H2,1H3,(H,24,25,26)
InChIKeyRRMVOMLZZLLEKV-UHFFFAOYSA-N
XLogP4.91
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.85
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[6-(3-chloro-4-fluoroanilino)-2-methylpyrimidin-4-yl]-(2,3-dihydroindol-1-yl)methanone
CID 112848727
[6-(3-chloro-4-methylanilino)-2-methylpyrimidin-4-yl]-(2,3-dihydroindol-1-yl)methanone
CID 112848726
3,4-dihydro-2H-quinolin-1-yl-[6-[(2-fluorophenyl)methylamino]-2-methylpyrimidin-4-yl]methanone
CID 109369586
[6-(cyclopropylamino)-2-methylpyrimidin-4-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 109360860
2,3-dihydroindol-1-yl-[6-[4-(dimethylamino)anilino]-2-methylpyrimidin-4-yl]methanone
CID 112848751
[6-(3-chloro-4-fluoroanilino)-2-methylpyrimidin-4-yl]-morpholin-4-ylmethanone
CID 109365604
[6-(2,3-dihydroindol-1-yl)-2-methylpyrimidin-4-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 112848635
[6-(3,4-difluoroanilino)-2-methylpyrimidin-4-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 112851113
N-(3-chloro-4-fluorophenyl)-6-(2,3-dihydroindol-1-yl)-2-methylpyrimidine-4-carboxamide
CID 112848658
6-(3-chloro-4-fluoroanilino)-N-(4-fluorophenyl)-2-methylpyrimidine-4-carboxamide
CID 112849936
[2-(2,6-difluoroanilino)-6-methylpyrimidin-4-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 109335606
3,4-dihydro-2H-quinolin-1-yl-[2-(2-fluoroanilino)-6-methylpyrimidin-4-yl]methanone
CID 109335577

Frequently Asked Questions

What is the IUPAC name of [6-(3-chloro-4-fluoroanilino)-2-methylpyrimidin-4-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone?
The IUPAC name of [6-(3-chloro-4-fluoroanilino)-2-methylpyrimidin-4-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone (CID 112848812) is [6-(3-chloro-4-fluoroanilino)-2-methylpyrimidin-4-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone.
What is the SMILES notation for [6-(3-chloro-4-fluoroanilino)-2-methylpyrimidin-4-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone?
The canonical SMILES for [6-(3-chloro-4-fluoroanilino)-2-methylpyrimidin-4-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone is Cc1nc(Nc2ccc(F)c(Cl)c2)cc(C(=O)N2CCCc3ccccc32)n1.
What is the InChIKey of [6-(3-chloro-4-fluoroanilino)-2-methylpyrimidin-4-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone?
The InChIKey is RRMVOMLZZLLEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN4O/c1-13-24-18(12-20(25-13)26-15-8-9-17(23)16(22)11-15)21(28)27-10-4-6-14-5-2-3-7-19(14)27/h2-3,5,7-9,11-12H,4,6,10H2,1H3,(H,24,25,26).
What are the key properties of [6-(3-chloro-4-fluoroanilino)-2-methylpyrimidin-4-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone?
[6-(3-chloro-4-fluoroanilino)-2-methylpyrimidin-4-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone has a molecular weight of 396.85 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3-chloro-4-fluoroanilino)-2-methylpyrimidin-4-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone is sourced from PubChem (CID 112848812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).