1-[3-[[4-(3,5-dichloroanilino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone

C19H16Cl2N4O — CID 112931419

IUPAC1-[3-[[4-(3,5-dichloroanilino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2nc(C)cc(Nc3cc(Cl)cc(Cl)c3)n2)c1
InChIInChI=1S/C19H16Cl2N4O/c1-11-6-18(23-17-9-14(20)8-15(21)10-17)25-19(22-11)24-16-5-3-4-13(7-16)12(2)26/h3-10H,1-2H3,(H2,22,23,24,25)
InChIKeySREQYPMETCTFBS-UHFFFAOYSA-N
MW387.27 g/mol
LogP5.78
Rot. Bonds5

About 1-[3-[[4-(3,5-dichloroanilino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone

1-[3-[[4-(3,5-dichloroanilino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone (PubChem CID 112931419) has the molecular formula C19H16Cl2N4O and a molecular weight of 387.27 g/mol. Its IUPAC name is 1-[3-[[4-(3,5-dichloroanilino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[4-(3,5-dichloroanilino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone
PubChem CID112931419
Molecular FormulaC19H16Cl2N4O
Molecular Weight387.27 g/mol
Exact Mass386.07
IUPAC Name1-[3-[[4-(3,5-dichloroanilino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2nc(C)cc(Nc3cc(Cl)cc(Cl)c3)n2)c1
InChIInChI=1S/C19H16Cl2N4O/c1-11-6-18(23-17-9-14(20)8-15(21)10-17)25-19(22-11)24-16-5-3-4-13(7-16)12(2)26/h3-10H,1-2H3,(H2,22,23,24,25)
InChIKeySREQYPMETCTFBS-UHFFFAOYSA-N
XLogP5.78
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.27
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[[2-(3,5-dimethylanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112928333
1-[3-[[2-(3-bromoanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112931375
1-[3-[[4-(5-chloro-2-methylanilino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone
CID 112929961
N-[3-[[4-(3-chloroanilino)-6-methylpyrimidin-2-yl]amino]phenyl]acetamide
CID 112929714
1-[3-[[4-(tert-butylamino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone
CID 112924692
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
N-(3-acetylphenyl)-2-(3-chloroanilino)-6-methylpyrimidine-4-carboxamide
CID 109337049
1-[3-[[4-methyl-6-(2,3,4-trifluoroanilino)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112931428
N-[3-[[4-(4-chloroanilino)-6-methylpyrimidin-2-yl]amino]phenyl]acetamide
CID 112929812
N-[3-[[2-(3-acetamidoanilino)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112931499
methyl 3-[[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112929863

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-(3,5-dichloroanilino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[3-[[4-(3,5-dichloroanilino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone (CID 112931419) is 1-[3-[[4-(3,5-dichloroanilino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[3-[[4-(3,5-dichloroanilino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[3-[[4-(3,5-dichloroanilino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone is CC(=O)c1cccc(Nc2nc(C)cc(Nc3cc(Cl)cc(Cl)c3)n2)c1.
What is the InChIKey of 1-[3-[[4-(3,5-dichloroanilino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone?
The InChIKey is SREQYPMETCTFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N4O/c1-11-6-18(23-17-9-14(20)8-15(21)10-17)25-19(22-11)24-16-5-3-4-13(7-16)12(2)26/h3-10H,1-2H3,(H2,22,23,24,25).
What are the key properties of 1-[3-[[4-(3,5-dichloroanilino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone?
1-[3-[[4-(3,5-dichloroanilino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone has a molecular weight of 387.27 g/mol, XLogP of 5.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-(3,5-dichloroanilino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone is sourced from PubChem (CID 112931419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).