1-[4-[(5,6-diaminopyrimidin-4-yl)amino]phenyl]ethanone

C12H13N5O — CID 19137147

IUPAC1-[4-[(5,6-diaminopyrimidin-4-yl)amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2ncnc(N)c2N)cc1
InChIInChI=1S/C12H13N5O/c1-7(18)8-2-4-9(5-3-8)17-12-10(13)11(14)15-6-16-12/h2-6H,13H2,1H3,(H3,14,15,16,17)
InChIKeyNBKBIGFFPHXYEO-UHFFFAOYSA-N
MW243.27 g/mol
LogP1.59
Rot. Bonds3

About 1-[4-[(5,6-diaminopyrimidin-4-yl)amino]phenyl]ethanone

1-[4-[(5,6-diaminopyrimidin-4-yl)amino]phenyl]ethanone (PubChem CID 19137147) has the molecular formula C12H13N5O and a molecular weight of 243.27 g/mol. Its IUPAC name is 1-[4-[(5,6-diaminopyrimidin-4-yl)amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(5,6-diaminopyrimidin-4-yl)amino]phenyl]ethanone
PubChem CID19137147
Molecular FormulaC12H13N5O
Molecular Weight243.27 g/mol
Exact Mass243.11
IUPAC Name1-[4-[(5,6-diaminopyrimidin-4-yl)amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2ncnc(N)c2N)cc1
InChIInChI=1S/C12H13N5O/c1-7(18)8-2-4-9(5-3-8)17-12-10(13)11(14)15-6-16-12/h2-6H,13H2,1H3,(H3,14,15,16,17)
InChIKeyNBKBIGFFPHXYEO-UHFFFAOYSA-N
XLogP1.59
TPSA106.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[[5-amino-6-(4-methoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 19149093
1-[4-[(6-amino-5-nitropyrimidin-4-yl)amino]phenyl]ethanone
CID 4061492
1-[4-[[5-amino-6-(3-methylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 19148242
1-[4-[[5-amino-6-[(5-bromo-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]ethanone
CID 19147207
1-[4-[[5-amino-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]ethanone
CID 22545200
1-[4-[[5-amino-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 19146472
1-[4-[[5-amino-6-(4-chloro-2-methylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 22546451
1-[4-[[5-amino-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]phenyl]ethanone
CID 19145832
4-N-(4-methoxyphenyl)pyrimidine-4,5,6-triamine
CID 19137145
1-[6-(4-acetylanilino)-5-aminopyrimidin-4-yl]piperidine-4-carboxylic acid
CID 19149383
1-[4-[[5-amino-6-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 19149391
1-[4-[[6-(4-acetylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112866665

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5,6-diaminopyrimidin-4-yl)amino]phenyl]ethanone?
The IUPAC name of 1-[4-[(5,6-diaminopyrimidin-4-yl)amino]phenyl]ethanone (CID 19137147) is 1-[4-[(5,6-diaminopyrimidin-4-yl)amino]phenyl]ethanone.
What is the SMILES notation for 1-[4-[(5,6-diaminopyrimidin-4-yl)amino]phenyl]ethanone?
The canonical SMILES for 1-[4-[(5,6-diaminopyrimidin-4-yl)amino]phenyl]ethanone is CC(=O)c1ccc(Nc2ncnc(N)c2N)cc1.
What is the InChIKey of 1-[4-[(5,6-diaminopyrimidin-4-yl)amino]phenyl]ethanone?
The InChIKey is NBKBIGFFPHXYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O/c1-7(18)8-2-4-9(5-3-8)17-12-10(13)11(14)15-6-16-12/h2-6H,13H2,1H3,(H3,14,15,16,17).
What are the key properties of 1-[4-[(5,6-diaminopyrimidin-4-yl)amino]phenyl]ethanone?
1-[4-[(5,6-diaminopyrimidin-4-yl)amino]phenyl]ethanone has a molecular weight of 243.27 g/mol, XLogP of 1.59, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5,6-diaminopyrimidin-4-yl)amino]phenyl]ethanone is sourced from PubChem (CID 19137147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).