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

C20H20N4O2 — CID 112930619

IUPAC1-[4-[[2-(3-methoxyanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone
SMILESCOc1cccc(Nc2nc(C)cc(Nc3ccc(C(C)=O)cc3)n2)c1
InChIInChI=1S/C20H20N4O2/c1-13-11-19(22-16-9-7-15(8-10-16)14(2)25)24-20(21-13)23-17-5-4-6-18(12-17)26-3/h4-12H,1-3H3,(H2,21,22,23,24)
InChIKeyKQVKCTDOVOQERR-UHFFFAOYSA-N
MW348.41 g/mol
LogP4.48
Rot. Bonds6

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

1-[4-[[2-(3-methoxyanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone (PubChem CID 112930619) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is 1-[4-[[2-(3-methoxyanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[2-(3-methoxyanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone
PubChem CID112930619
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name1-[4-[[2-(3-methoxyanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone
SMILESCOc1cccc(Nc2nc(C)cc(Nc3ccc(C(C)=O)cc3)n2)c1
InChIInChI=1S/C20H20N4O2/c1-13-11-19(22-16-9-7-15(8-10-16)14(2)25)24-20(21-13)23-17-5-4-6-18(12-17)26-3/h4-12H,1-3H3,(H2,21,22,23,24)
InChIKeyKQVKCTDOVOQERR-UHFFFAOYSA-N
XLogP4.48
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[2-(3-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194354
1-[4-[[4-(3-fluoroanilino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone
CID 112931474
methyl 3-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112930678
methyl 3-[[2-(4-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112930735
1-[3-[[2-(3,4-dimethoxyanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112931251
4-N-(3-methoxyphenyl)-6-methyl-2-N-(3-methylphenyl)pyrimidine-2,4-diamine
CID 112927268
1-[4-[[4-(3,5-dimethylanilino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone
CID 112928284
2-N-(2,6-dimethylphenyl)-4-N-(3-methoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112928423
methyl 4-[(2-anilino-6-methylpyrimidin-4-yl)amino]benzoate
CID 112926950
3-methoxy-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]benzamide
CID 44826839
2-N-(3-chloro-4-methylphenyl)-4-N-(3-methoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112930113
methyl 4-chloro-3-[[2-(3-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112930625

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-(3-methoxyanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[4-[[2-(3-methoxyanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone (CID 112930619) is 1-[4-[[2-(3-methoxyanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[2-(3-methoxyanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[4-[[2-(3-methoxyanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone is COc1cccc(Nc2nc(C)cc(Nc3ccc(C(C)=O)cc3)n2)c1.
What is the InChIKey of 1-[4-[[2-(3-methoxyanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone?
The InChIKey is KQVKCTDOVOQERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-13-11-19(22-16-9-7-15(8-10-16)14(2)25)24-20(21-13)23-17-5-4-6-18(12-17)26-3/h4-12H,1-3H3,(H2,21,22,23,24).
What are the key properties of 1-[4-[[2-(3-methoxyanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone?
1-[4-[[2-(3-methoxyanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone has a molecular weight of 348.41 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-(3-methoxyanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone is sourced from PubChem (CID 112930619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).