1-[3-[[5-amino-6-(butan-2-ylamino)pyrimidin-4-yl]amino]phenyl]ethanone

C16H21N5O — CID 22547542

IUPAC1-[3-[[5-amino-6-(butan-2-ylamino)pyrimidin-4-yl]amino]phenyl]ethanone
SMILESCCC(C)Nc1ncnc(Nc2cccc(C(C)=O)c2)c1N
InChIInChI=1S/C16H21N5O/c1-4-10(2)20-15-14(17)16(19-9-18-15)21-13-7-5-6-12(8-13)11(3)22/h5-10H,4,17H2,1-3H3,(H2,18,19,20,21)
InChIKeyOCKYWKXHWWEQPT-UHFFFAOYSA-N
MW299.38 g/mol
LogP3.22
Rot. Bonds6

About 1-[3-[[5-amino-6-(butan-2-ylamino)pyrimidin-4-yl]amino]phenyl]ethanone

1-[3-[[5-amino-6-(butan-2-ylamino)pyrimidin-4-yl]amino]phenyl]ethanone (PubChem CID 22547542) has the molecular formula C16H21N5O and a molecular weight of 299.38 g/mol. Its IUPAC name is 1-[3-[[5-amino-6-(butan-2-ylamino)pyrimidin-4-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[5-amino-6-(butan-2-ylamino)pyrimidin-4-yl]amino]phenyl]ethanone
PubChem CID22547542
Molecular FormulaC16H21N5O
Molecular Weight299.38 g/mol
Exact Mass299.17
IUPAC Name1-[3-[[5-amino-6-(butan-2-ylamino)pyrimidin-4-yl]amino]phenyl]ethanone
SMILESCCC(C)Nc1ncnc(Nc2cccc(C(C)=O)c2)c1N
InChIInChI=1S/C16H21N5O/c1-4-10(2)20-15-14(17)16(19-9-18-15)21-13-7-5-6-12(8-13)11(3)22/h5-10H,4,17H2,1-3H3,(H2,18,19,20,21)
InChIKeyOCKYWKXHWWEQPT-UHFFFAOYSA-N
XLogP3.22
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-[[5-amino-6-(2-phenylhydrazinyl)pyrimidin-4-yl]amino]phenyl]ethanone
CID 22547424
1-[3-[[5-amino-6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 22547514
1-[3-[[5-amino-6-(4-phenoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 22547545
1-[3-[[5-amino-6-(2,4-dimethylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 22547417
1-[3-[[5-amino-6-(2,5-difluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 22547532
1-[3-[[5-amino-6-(2,4-difluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 22547533
1-[3-[[5-amino-6-(furan-2-ylmethylamino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 22547437
1-[3-[[5-amino-6-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]phenyl]ethanone
CID 22547538
1-[3-[[6-(butan-2-ylamino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112868357
1-[3-[[5-amino-6-(4-bromo-2-fluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 22547511
1-[3-[[5-amino-6-[(2-methylquinolin-8-yl)amino]pyrimidin-4-yl]amino]phenyl]ethanone
CID 22547428
1-[6-(3-acetylanilino)-5-aminopyrimidin-4-yl]piperidine-4-carboxylic acid
CID 22547552

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[5-amino-6-(butan-2-ylamino)pyrimidin-4-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[3-[[5-amino-6-(butan-2-ylamino)pyrimidin-4-yl]amino]phenyl]ethanone (CID 22547542) is 1-[3-[[5-amino-6-(butan-2-ylamino)pyrimidin-4-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[3-[[5-amino-6-(butan-2-ylamino)pyrimidin-4-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[3-[[5-amino-6-(butan-2-ylamino)pyrimidin-4-yl]amino]phenyl]ethanone is CCC(C)Nc1ncnc(Nc2cccc(C(C)=O)c2)c1N.
What is the InChIKey of 1-[3-[[5-amino-6-(butan-2-ylamino)pyrimidin-4-yl]amino]phenyl]ethanone?
The InChIKey is OCKYWKXHWWEQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O/c1-4-10(2)20-15-14(17)16(19-9-18-15)21-13-7-5-6-12(8-13)11(3)22/h5-10H,4,17H2,1-3H3,(H2,18,19,20,21).
What are the key properties of 1-[3-[[5-amino-6-(butan-2-ylamino)pyrimidin-4-yl]amino]phenyl]ethanone?
1-[3-[[5-amino-6-(butan-2-ylamino)pyrimidin-4-yl]amino]phenyl]ethanone has a molecular weight of 299.38 g/mol, XLogP of 3.22, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[5-amino-6-(butan-2-ylamino)pyrimidin-4-yl]amino]phenyl]ethanone is sourced from PubChem (CID 22547542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).