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

C17H22N4O — CID 112868357

IUPAC1-[3-[[6-(butan-2-ylamino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone
SMILESCCC(C)Nc1cc(Nc2cccc(C(C)=O)c2)nc(C)n1
InChIInChI=1S/C17H22N4O/c1-5-11(2)18-16-10-17(20-13(4)19-16)21-15-8-6-7-14(9-15)12(3)22/h6-11H,5H2,1-4H3,(H2,18,19,20,21)
InChIKeyVCWWZJXDWPRYNY-UHFFFAOYSA-N
MW298.39 g/mol
LogP3.94
Rot. Bonds6

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

1-[3-[[6-(butan-2-ylamino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone (PubChem CID 112868357) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is 1-[3-[[6-(butan-2-ylamino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[6-(butan-2-ylamino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone
PubChem CID112868357
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name1-[3-[[6-(butan-2-ylamino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone
SMILESCCC(C)Nc1cc(Nc2cccc(C(C)=O)c2)nc(C)n1
InChIInChI=1S/C17H22N4O/c1-5-11(2)18-16-10-17(20-13(4)19-16)21-15-8-6-7-14(9-15)12(3)22/h6-11H,5H2,1-4H3,(H2,18,19,20,21)
InChIKeyVCWWZJXDWPRYNY-UHFFFAOYSA-N
XLogP3.94
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[6-(butan-2-ylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193366
6-N-(3-bromophenyl)-4-N-butan-2-yl-2-methylpyrimidine-4,6-diamine
CID 112868378
1-[3-[[6-(2-ethylanilino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112877552
1-[3-[[6-(2-fluoroanilino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112877826
methyl 3-[[6-(butan-2-ylamino)pyrimidin-4-yl]amino]benzoate
CID 112855586
1-[3-[[5-amino-6-(butan-2-ylamino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 22547542
6-(3-acetylanilino)-N-butan-2-yl-2-phenylpyrimidine-4-carboxamide
CID 112852608
4-N-butan-2-yl-6-N-(3,5-dichlorophenyl)-2-methylpyrimidine-4,6-diamine
CID 112868395
6-(3-acetylanilino)-N-butan-2-ylpyridazine-3-carboxamide
CID 109111674
4-N-butan-2-yl-6-N-(3,4-dimethoxyphenyl)-2-methylpyrimidine-4,6-diamine
CID 112868353
6-(3-acetylanilino)-N-ethyl-2-methyl-N-phenylpyrimidine-4-carboxamide
CID 112849535
3-[[2-methyl-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoic acid
CID 113193482

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[6-(butan-2-ylamino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[3-[[6-(butan-2-ylamino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone (CID 112868357) is 1-[3-[[6-(butan-2-ylamino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[3-[[6-(butan-2-ylamino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[3-[[6-(butan-2-ylamino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone is CCC(C)Nc1cc(Nc2cccc(C(C)=O)c2)nc(C)n1.
What is the InChIKey of 1-[3-[[6-(butan-2-ylamino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone?
The InChIKey is VCWWZJXDWPRYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O/c1-5-11(2)18-16-10-17(20-13(4)19-16)21-15-8-6-7-14(9-15)12(3)22/h6-11H,5H2,1-4H3,(H2,18,19,20,21).
What are the key properties of 1-[3-[[6-(butan-2-ylamino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone?
1-[3-[[6-(butan-2-ylamino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone has a molecular weight of 298.39 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[6-(butan-2-ylamino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone is sourced from PubChem (CID 112868357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).