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

C20H19ClN4O — CID 112929961

IUPAC1-[3-[[4-(5-chloro-2-methylanilino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2nc(C)cc(Nc3cc(Cl)ccc3C)n2)c1
InChIInChI=1S/C20H19ClN4O/c1-12-7-8-16(21)11-18(12)24-19-9-13(2)22-20(25-19)23-17-6-4-5-15(10-17)14(3)26/h4-11H,1-3H3,(H2,22,23,24,25)
InChIKeyGCWUCPONZSPHCL-UHFFFAOYSA-N
MW366.85 g/mol
LogP5.44
Rot. Bonds5

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

1-[3-[[4-(5-chloro-2-methylanilino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone (PubChem CID 112929961) has the molecular formula C20H19ClN4O and a molecular weight of 366.85 g/mol. Its IUPAC name is 1-[3-[[4-(5-chloro-2-methylanilino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[4-(5-chloro-2-methylanilino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone
PubChem CID112929961
Molecular FormulaC20H19ClN4O
Molecular Weight366.85 g/mol
Exact Mass366.12
IUPAC Name1-[3-[[4-(5-chloro-2-methylanilino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2nc(C)cc(Nc3cc(Cl)ccc3C)n2)c1
InChIInChI=1S/C20H19ClN4O/c1-12-7-8-16(21)11-18(12)24-19-9-13(2)22-20(25-19)23-17-6-4-5-15(10-17)14(3)26/h4-11H,1-3H3,(H2,22,23,24,25)
InChIKeyGCWUCPONZSPHCL-UHFFFAOYSA-N
XLogP5.44
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.85
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[[2-(5-chloro-2-methylanilino)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112929995
1-[3-[[4-(3,5-dichloroanilino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone
CID 112931419
1-[3-[[4-methyl-6-(2,3,4-trifluoroanilino)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112931428
4-N-(5-chloro-2-methylphenyl)-6-methyl-2-N-phenylpyrimidine-2,4-diamine
CID 112926921
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
1-[3-[[4-(tert-butylamino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone
CID 112924692
N-[3-[[4-(3-chloroanilino)-6-methylpyrimidin-2-yl]amino]phenyl]acetamide
CID 112929714
N-(3-acetylphenyl)-2-(3-chloroanilino)-6-methylpyrimidine-4-carboxamide
CID 109337049
1-[3-[[4-(2,5-dichloroanilino)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112905650
N-(3-acetylphenyl)-2-(4-chloro-2-methylanilino)-6-methylpyrimidine-4-carboxamide
CID 109337269
N-[3-[[4-(4-chloroanilino)-6-methylpyrimidin-2-yl]amino]phenyl]acetamide
CID 112929812

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-(5-chloro-2-methylanilino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[3-[[4-(5-chloro-2-methylanilino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone (CID 112929961) is 1-[3-[[4-(5-chloro-2-methylanilino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[3-[[4-(5-chloro-2-methylanilino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[3-[[4-(5-chloro-2-methylanilino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone is CC(=O)c1cccc(Nc2nc(C)cc(Nc3cc(Cl)ccc3C)n2)c1.
What is the InChIKey of 1-[3-[[4-(5-chloro-2-methylanilino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone?
The InChIKey is GCWUCPONZSPHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O/c1-12-7-8-16(21)11-18(12)24-19-9-13(2)22-20(25-19)23-17-6-4-5-15(10-17)14(3)26/h4-11H,1-3H3,(H2,22,23,24,25).
What are the key properties of 1-[3-[[4-(5-chloro-2-methylanilino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone?
1-[3-[[4-(5-chloro-2-methylanilino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone has a molecular weight of 366.85 g/mol, XLogP of 5.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-(5-chloro-2-methylanilino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone is sourced from PubChem (CID 112929961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).