1-[3-[[4-methyl-6-(2,3,4-trifluoroanilino)pyrimidin-2-yl]amino]phenyl]ethanone

C19H15F3N4O — CID 112931428

IUPAC1-[3-[[4-methyl-6-(2,3,4-trifluoroanilino)pyrimidin-2-yl]amino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2nc(C)cc(Nc3ccc(F)c(F)c3F)n2)c1
InChIInChI=1S/C19H15F3N4O/c1-10-8-16(25-15-7-6-14(20)17(21)18(15)22)26-19(23-10)24-13-5-3-4-12(9-13)11(2)27/h3-9H,1-2H3,(H2,23,24,25,26)
InChIKeyPDNPQFRMLJSTFI-UHFFFAOYSA-N
MW372.35 g/mol
LogP4.89
Rot. Bonds5

About 1-[3-[[4-methyl-6-(2,3,4-trifluoroanilino)pyrimidin-2-yl]amino]phenyl]ethanone

1-[3-[[4-methyl-6-(2,3,4-trifluoroanilino)pyrimidin-2-yl]amino]phenyl]ethanone (PubChem CID 112931428) has the molecular formula C19H15F3N4O and a molecular weight of 372.35 g/mol. Its IUPAC name is 1-[3-[[4-methyl-6-(2,3,4-trifluoroanilino)pyrimidin-2-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[4-methyl-6-(2,3,4-trifluoroanilino)pyrimidin-2-yl]amino]phenyl]ethanone
PubChem CID112931428
Molecular FormulaC19H15F3N4O
Molecular Weight372.35 g/mol
Exact Mass372.12
IUPAC Name1-[3-[[4-methyl-6-(2,3,4-trifluoroanilino)pyrimidin-2-yl]amino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2nc(C)cc(Nc3ccc(F)c(F)c3F)n2)c1
InChIInChI=1S/C19H15F3N4O/c1-10-8-16(25-15-7-6-14(20)17(21)18(15)22)26-19(23-10)24-13-5-3-4-12(9-13)11(2)27/h3-9H,1-2H3,(H2,23,24,25,26)
InChIKeyPDNPQFRMLJSTFI-UHFFFAOYSA-N
XLogP4.89
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.35
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-[3-[[4-(5-chloro-2-methylanilino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone
CID 112929961
1-[3-[[4-(3,5-dichloroanilino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone
CID 112931419
1-[3-[[6-(2,3,4-trifluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112866661
1-[3-[[2-(3-bromoanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112931375
1-[3-[[2-(3,5-dimethylanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112928333
4-N-(3-methoxyphenyl)-6-methyl-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine
CID 112930602
1-[3-[[4-(tert-butylamino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone
CID 112924692
1-[4-[[4-(3-fluoroanilino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone
CID 112931474
1-[3-[[2-(3,4-dimethoxyanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112931251
1-[3-[[2-(2,6-diethylanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112929138
2-[[4-(3-acetylanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112931390
6-methyl-2-N-[4-(trifluoromethyl)phenyl]-4-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine
CID 112931359

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-methyl-6-(2,3,4-trifluoroanilino)pyrimidin-2-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[3-[[4-methyl-6-(2,3,4-trifluoroanilino)pyrimidin-2-yl]amino]phenyl]ethanone (CID 112931428) is 1-[3-[[4-methyl-6-(2,3,4-trifluoroanilino)pyrimidin-2-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[3-[[4-methyl-6-(2,3,4-trifluoroanilino)pyrimidin-2-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[3-[[4-methyl-6-(2,3,4-trifluoroanilino)pyrimidin-2-yl]amino]phenyl]ethanone is CC(=O)c1cccc(Nc2nc(C)cc(Nc3ccc(F)c(F)c3F)n2)c1.
What is the InChIKey of 1-[3-[[4-methyl-6-(2,3,4-trifluoroanilino)pyrimidin-2-yl]amino]phenyl]ethanone?
The InChIKey is PDNPQFRMLJSTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4O/c1-10-8-16(25-15-7-6-14(20)17(21)18(15)22)26-19(23-10)24-13-5-3-4-12(9-13)11(2)27/h3-9H,1-2H3,(H2,23,24,25,26).
What are the key properties of 1-[3-[[4-methyl-6-(2,3,4-trifluoroanilino)pyrimidin-2-yl]amino]phenyl]ethanone?
1-[3-[[4-methyl-6-(2,3,4-trifluoroanilino)pyrimidin-2-yl]amino]phenyl]ethanone has a molecular weight of 372.35 g/mol, XLogP of 4.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-methyl-6-(2,3,4-trifluoroanilino)pyrimidin-2-yl]amino]phenyl]ethanone is sourced from PubChem (CID 112931428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).