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

C20H19ClN4O — CID 112878137

IUPAC1-[4-[[6-(3-chloro-4-methylanilino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2cc(Nc3ccc(C)c(Cl)c3)nc(C)n2)cc1
InChIInChI=1S/C20H19ClN4O/c1-12-4-7-17(10-18(12)21)25-20-11-19(22-14(3)23-20)24-16-8-5-15(6-9-16)13(2)26/h4-11H,1-3H3,(H2,22,23,24,25)
InChIKeyXUYUBXMWKRVOGY-UHFFFAOYSA-N
MW366.85 g/mol
LogP5.44
Rot. Bonds5

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

1-[4-[[6-(3-chloro-4-methylanilino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone (PubChem CID 112878137) has the molecular formula C20H19ClN4O and a molecular weight of 366.85 g/mol. Its IUPAC name is 1-[4-[[6-(3-chloro-4-methylanilino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[6-(3-chloro-4-methylanilino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone
PubChem CID112878137
Molecular FormulaC20H19ClN4O
Molecular Weight366.85 g/mol
Exact Mass366.12
IUPAC Name1-[4-[[6-(3-chloro-4-methylanilino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2cc(Nc3ccc(C)c(Cl)c3)nc(C)n2)cc1
InChIInChI=1S/C20H19ClN4O/c1-12-4-7-17(10-18(12)21)25-20-11-19(22-14(3)23-20)24-16-8-5-15(6-9-16)13(2)26/h4-11H,1-3H3,(H2,22,23,24,25)
InChIKeyXUYUBXMWKRVOGY-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

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

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Related Compounds

1-[4-[[3-(3-chloro-4-methylanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone
CID 112966569
4-[[6-(3,4-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193283
1-[4-[[6-(4-ethoxyanilino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112878488
1-[4-[[2-methyl-6-(pentylamino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112876296
2-chloro-6-(3-chloro-4-methylanilino)pyridine-4-carboxylic acid
CID 43343601
1-[4-[[6-(cycloheptylamino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112876052
1-(3-chloro-4-methylphenyl)-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea
CID 122296300
1-[4-[[6-(3-methoxypropylamino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112869764
[6-(3-chloro-4-methylanilino)-2-methylpyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109367102
4-N-(3,4-dichlorophenyl)-2-methyl-6-N-phenylpyrimidine-4,6-diamine
CID 112876939
4-N-(3-chloro-4-methylphenyl)-2-methyl-6-N-(3-methylbutyl)pyrimidine-4,6-diamine
CID 112876166
3-[[6-(4-chloroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193459

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[6-(3-chloro-4-methylanilino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[4-[[6-(3-chloro-4-methylanilino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone (CID 112878137) is 1-[4-[[6-(3-chloro-4-methylanilino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[6-(3-chloro-4-methylanilino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[4-[[6-(3-chloro-4-methylanilino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone is CC(=O)c1ccc(Nc2cc(Nc3ccc(C)c(Cl)c3)nc(C)n2)cc1.
What is the InChIKey of 1-[4-[[6-(3-chloro-4-methylanilino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone?
The InChIKey is XUYUBXMWKRVOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O/c1-12-4-7-17(10-18(12)21)25-20-11-19(22-14(3)23-20)24-16-8-5-15(6-9-16)13(2)26/h4-11H,1-3H3,(H2,22,23,24,25).
What are the key properties of 1-[4-[[6-(3-chloro-4-methylanilino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone?
1-[4-[[6-(3-chloro-4-methylanilino)-2-methylpyrimidin-4-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-[4-[[6-(3-chloro-4-methylanilino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone is sourced from PubChem (CID 112878137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).