1-[4-[(4-hydrazinylpyrimidin-2-yl)amino]phenyl]ethanone

C12H13N5O — CID 94672761

IUPAC1-[4-[(4-hydrazinylpyrimidin-2-yl)amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2nccc(NN)n2)cc1
InChIInChI=1S/C12H13N5O/c1-8(18)9-2-4-10(5-3-9)15-12-14-7-6-11(16-12)17-13/h2-7H,13H2,1H3,(H2,14,15,16,17)
InChIKeyQLVHOGQKPPGLMO-UHFFFAOYSA-N
MW243.27 g/mol
LogP1.71
Rot. Bonds4

About 1-[4-[(4-hydrazinylpyrimidin-2-yl)amino]phenyl]ethanone

1-[4-[(4-hydrazinylpyrimidin-2-yl)amino]phenyl]ethanone (PubChem CID 94672761) has the molecular formula C12H13N5O and a molecular weight of 243.27 g/mol. Its IUPAC name is 1-[4-[(4-hydrazinylpyrimidin-2-yl)amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(4-hydrazinylpyrimidin-2-yl)amino]phenyl]ethanone
PubChem CID94672761
Molecular FormulaC12H13N5O
Molecular Weight243.27 g/mol
Exact Mass243.11
IUPAC Name1-[4-[(4-hydrazinylpyrimidin-2-yl)amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2nccc(NN)n2)cc1
InChIInChI=1S/C12H13N5O/c1-8(18)9-2-4-10(5-3-9)15-12-14-7-6-11(16-12)17-13/h2-7H,13H2,1H3,(H2,14,15,16,17)
InChIKeyQLVHOGQKPPGLMO-UHFFFAOYSA-N
XLogP1.71
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[2-(4-acetylanilino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112905696
1-[4-[[4-(4-bromoanilino)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112904443
1-[4-[[4-(4-tert-butylanilino)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112903389
1-[4-[[2-(4-phenoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112905673
1-[4-[[4-(2,6-diethylanilino)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112903235
1-[4-[[4-(4-propan-2-yloxyanilino)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112905191
4-hydrazinyl-N-phenylpyrimidin-2-amine
CID 94672732
1-[4-[[4-[3-(dimethylamino)propylamino]pyrimidin-2-yl]amino]phenyl]ethanone
CID 112887688
methyl 2-[[2-(4-acetylanilino)pyrimidin-4-yl]amino]benzoate
CID 112905697
1-[4-[[4-(2-ethyl-6-methylanilino)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112903028
1-[4-[[4-(2-propan-2-yloxyanilino)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112905111
1-[4-[[4-[2-(2-fluorophenyl)ethylamino]pyrimidin-2-yl]amino]phenyl]ethanone
CID 112894525

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-hydrazinylpyrimidin-2-yl)amino]phenyl]ethanone?
The IUPAC name of 1-[4-[(4-hydrazinylpyrimidin-2-yl)amino]phenyl]ethanone (CID 94672761) is 1-[4-[(4-hydrazinylpyrimidin-2-yl)amino]phenyl]ethanone.
What is the SMILES notation for 1-[4-[(4-hydrazinylpyrimidin-2-yl)amino]phenyl]ethanone?
The canonical SMILES for 1-[4-[(4-hydrazinylpyrimidin-2-yl)amino]phenyl]ethanone is CC(=O)c1ccc(Nc2nccc(NN)n2)cc1.
What is the InChIKey of 1-[4-[(4-hydrazinylpyrimidin-2-yl)amino]phenyl]ethanone?
The InChIKey is QLVHOGQKPPGLMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O/c1-8(18)9-2-4-10(5-3-9)15-12-14-7-6-11(16-12)17-13/h2-7H,13H2,1H3,(H2,14,15,16,17).
What are the key properties of 1-[4-[(4-hydrazinylpyrimidin-2-yl)amino]phenyl]ethanone?
1-[4-[(4-hydrazinylpyrimidin-2-yl)amino]phenyl]ethanone has a molecular weight of 243.27 g/mol, XLogP of 1.71, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-hydrazinylpyrimidin-2-yl)amino]phenyl]ethanone is sourced from PubChem (CID 94672761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).