1-[2-hydrazinyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyrimidin-5-yl]ethanone

C13H15N5O3 — CID 171121389

IUPAC1-[2-hydrazinyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyrimidin-5-yl]ethanone
SMILESCC(=O)C1=C(C)NC(NN)=NC1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H15N5O3/c1-7-11(8(2)19)12(16-13(15-7)17-14)9-4-3-5-10(6-9)18(20)21/h3-6,12H,14H2,1-2H3,(H2,15,16,17)
InChIKeyCMCUSNWFXXXEDQ-UHFFFAOYSA-N
MW289.30 g/mol
LogP0.92
Rot. Bonds3

About 1-[2-hydrazinyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyrimidin-5-yl]ethanone

1-[2-hydrazinyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyrimidin-5-yl]ethanone (PubChem CID 171121389) has the molecular formula C13H15N5O3 and a molecular weight of 289.30 g/mol. Its IUPAC name is 1-[2-hydrazinyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-hydrazinyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyrimidin-5-yl]ethanone
PubChem CID171121389
Molecular FormulaC13H15N5O3
Molecular Weight289.30 g/mol
Exact Mass289.12
IUPAC Name1-[2-hydrazinyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyrimidin-5-yl]ethanone
SMILESCC(=O)C1=C(C)NC(NN)=NC1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H15N5O3/c1-7-11(8(2)19)12(16-13(15-7)17-14)9-4-3-5-10(6-9)18(20)21/h3-6,12H,14H2,1-2H3,(H2,15,16,17)
InChIKeyCMCUSNWFXXXEDQ-UHFFFAOYSA-N
XLogP0.92
TPSA122.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[2-hydrazinyl-6-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimidin-5-yl]ethanone
CID 170454058
3-acetyl-2-methyl-4-(3-nitrophenyl)-4,7-dihydro-1H-furo[3,4-b]pyridin-5-one
CID 10979935
(3S,4S)-5-acetyl-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carbonitrile
CID 744487
3-acetyl-2-methyl-4-(3-nitrophenyl)-1,4-dihydroindeno[1,2-b]pyridin-5-one
CID 3628896
(4S)-2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 141094935
1-[(2R,4S)-6-methyl-2,4-bis(3-nitrophenyl)-3-nitroso-2,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 10549556
[5-acetyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl] propan-2-yl carbonate
CID 70572935
5-acetyl-2-ethylsulfanyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonitrile
CID 12026208
(7R)-5-methyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 696209
dimethyl 2-formyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 12896949
(4S)-5-acetyl-2-benzylsulfanyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonitrile
CID 1358071
dimethyl 2-(dimethoxymethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 12896950

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydrazinyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyrimidin-5-yl]ethanone?
The IUPAC name of 1-[2-hydrazinyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyrimidin-5-yl]ethanone (CID 171121389) is 1-[2-hydrazinyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[2-hydrazinyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[2-hydrazinyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyrimidin-5-yl]ethanone is CC(=O)C1=C(C)NC(NN)=NC1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-[2-hydrazinyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyrimidin-5-yl]ethanone?
The InChIKey is CMCUSNWFXXXEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3/c1-7-11(8(2)19)12(16-13(15-7)17-14)9-4-3-5-10(6-9)18(20)21/h3-6,12H,14H2,1-2H3,(H2,15,16,17).
What are the key properties of 1-[2-hydrazinyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyrimidin-5-yl]ethanone?
1-[2-hydrazinyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyrimidin-5-yl]ethanone has a molecular weight of 289.30 g/mol, XLogP of 0.92, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydrazinyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyrimidin-5-yl]ethanone is sourced from PubChem (CID 171121389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).