1-[3-[[6-(3-methylbutylamino)pyrimidin-4-yl]amino]phenyl]ethanone

C17H22N4O — CID 112864038

IUPAC1-[3-[[6-(3-methylbutylamino)pyrimidin-4-yl]amino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2cc(NCCC(C)C)ncn2)c1
InChIInChI=1S/C17H22N4O/c1-12(2)7-8-18-16-10-17(20-11-19-16)21-15-6-4-5-14(9-15)13(3)22/h4-6,9-12H,7-8H2,1-3H3,(H2,18,19,20,21)
InChIKeyPBTHHPRYNRXDJI-UHFFFAOYSA-N
MW298.39 g/mol
LogP3.88
Rot. Bonds7

About 1-[3-[[6-(3-methylbutylamino)pyrimidin-4-yl]amino]phenyl]ethanone

1-[3-[[6-(3-methylbutylamino)pyrimidin-4-yl]amino]phenyl]ethanone (PubChem CID 112864038) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is 1-[3-[[6-(3-methylbutylamino)pyrimidin-4-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[6-(3-methylbutylamino)pyrimidin-4-yl]amino]phenyl]ethanone
PubChem CID112864038
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name1-[3-[[6-(3-methylbutylamino)pyrimidin-4-yl]amino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2cc(NCCC(C)C)ncn2)c1
InChIInChI=1S/C17H22N4O/c1-12(2)7-8-18-16-10-17(20-11-19-16)21-15-6-4-5-14(9-15)13(3)22/h4-6,9-12H,7-8H2,1-3H3,(H2,18,19,20,21)
InChIKeyPBTHHPRYNRXDJI-UHFFFAOYSA-N
XLogP3.88
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[[6-[3-(dimethylamino)propylamino]pyrimidin-4-yl]amino]phenyl]ethanone
CID 112857842
1-[3-[[6-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-4-yl]amino]phenyl]ethanone
CID 112856617
1-[3-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112865510
1-[3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112865840
5-(3-acetylanilino)-N-(3-methylbutyl)pyrazine-2-carboxamide
CID 109287829
1-[3-[[6-(cycloheptylamino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112863902
1-[3-[[6-(4-methoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112866236
N-(3-acetylphenyl)-5-(3-methylbutylamino)pyridine-2-carboxamide
CID 109195666
1-[3-[[6-(2-fluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112865643
4-N-(4-fluorophenyl)-6-N-(3-methylbutyl)pyrimidine-4,6-diamine
CID 112864011
N-(3-acetylphenyl)-6-(2-methylpropylamino)pyrimidine-4-carboxamide
CID 109340332
1-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112865974

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[6-(3-methylbutylamino)pyrimidin-4-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[3-[[6-(3-methylbutylamino)pyrimidin-4-yl]amino]phenyl]ethanone (CID 112864038) is 1-[3-[[6-(3-methylbutylamino)pyrimidin-4-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[3-[[6-(3-methylbutylamino)pyrimidin-4-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[3-[[6-(3-methylbutylamino)pyrimidin-4-yl]amino]phenyl]ethanone is CC(=O)c1cccc(Nc2cc(NCCC(C)C)ncn2)c1.
What is the InChIKey of 1-[3-[[6-(3-methylbutylamino)pyrimidin-4-yl]amino]phenyl]ethanone?
The InChIKey is PBTHHPRYNRXDJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O/c1-12(2)7-8-18-16-10-17(20-11-19-16)21-15-6-4-5-14(9-15)13(3)22/h4-6,9-12H,7-8H2,1-3H3,(H2,18,19,20,21).
What are the key properties of 1-[3-[[6-(3-methylbutylamino)pyrimidin-4-yl]amino]phenyl]ethanone?
1-[3-[[6-(3-methylbutylamino)pyrimidin-4-yl]amino]phenyl]ethanone has a molecular weight of 298.39 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[6-(3-methylbutylamino)pyrimidin-4-yl]amino]phenyl]ethanone is sourced from PubChem (CID 112864038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).