4,5-dimethyl-2-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one

C13H13N5O3 — CID 136787941

IUPAC4,5-dimethyl-2-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one
SMILESCc1nc(N/N=C\c2cccc([N+](=O)[O-])c2)[nH]c(=O)c1C
InChIInChI=1S/C13H13N5O3/c1-8-9(2)15-13(16-12(8)19)17-14-7-10-4-3-5-11(6-10)18(20)21/h3-7H,1-2H3,(H2,15,16,17,19)/b14-7-
InChIKeyALFVFEMWHVBGEA-AUWJEWJLSA-N
MW287.28 g/mol
LogP1.74
Rot. Bonds4

About 4,5-dimethyl-2-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one

4,5-dimethyl-2-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one (PubChem CID 136787941) has the molecular formula C13H13N5O3 and a molecular weight of 287.28 g/mol. Its IUPAC name is 4,5-dimethyl-2-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4,5-dimethyl-2-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one
PubChem CID136787941
Molecular FormulaC13H13N5O3
Molecular Weight287.28 g/mol
Exact Mass287.10
IUPAC Name4,5-dimethyl-2-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one
SMILESCc1nc(N/N=C\c2cccc([N+](=O)[O-])c2)[nH]c(=O)c1C
InChIInChI=1S/C13H13N5O3/c1-8-9(2)15-13(16-12(8)19)17-14-7-10-4-3-5-11(6-10)18(20)21/h3-7H,1-2H3,(H2,15,16,17,19)/b14-7-
InChIKeyALFVFEMWHVBGEA-AUWJEWJLSA-N
XLogP1.74
TPSA113.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

6-methyl-3-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135454374
2-[(2Z)-2-[(4-methoxy-3-nitrophenyl)methylidene]hydrazinyl]-4,5-dimethyl-1H-pyrimidin-6-one
CID 136787874
2-[(2Z)-2-[(3-butoxyphenyl)methylidene]hydrazinyl]-4,5-dimethyl-1H-pyrimidin-6-one
CID 136787903
2-[(2Z)-2-[(3-chloro-4-hydroxyphenyl)methylidene]hydrazinyl]-4,5-dimethyl-1H-pyrimidin-6-one
CID 136787815
5-butyl-4-methyl-2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one
CID 135886831
2-[(2Z)-2-[(3,5-dichloro-4-hydroxyphenyl)methylidene]hydrazinyl]-4,5-dimethyl-1H-pyrimidin-6-one
CID 136787887
5-nitro-N-[(3-nitrophenyl)methylideneamino]pyrimidin-2-amine
CID 171665795
4-methoxy-N-[(E)-(3-nitrophenyl)methylideneamino]aniline
CID 110509079
4-methyl-2-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one
CID 86207768
N-[(E)-(3-nitrophenyl)methylideneamino]-4H-pyrazol-4-amine
CID 21234803
2-[(2Z)-2-[(3-chloro-4-ethoxyphenyl)methylidene]hydrazinyl]-4,5-dimethyl-1H-pyrimidin-6-one
CID 136787866
3,4-dichloro-N-[(3-nitrophenyl)methylideneamino]aniline
CID 78596754

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one?
The IUPAC name of 4,5-dimethyl-2-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one (CID 136787941) is 4,5-dimethyl-2-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4,5-dimethyl-2-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4,5-dimethyl-2-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one is Cc1nc(N/N=C\c2cccc([N+](=O)[O-])c2)[nH]c(=O)c1C.
What is the InChIKey of 4,5-dimethyl-2-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one?
The InChIKey is ALFVFEMWHVBGEA-AUWJEWJLSA-N. The full InChI is InChI=1S/C13H13N5O3/c1-8-9(2)15-13(16-12(8)19)17-14-7-10-4-3-5-11(6-10)18(20)21/h3-7H,1-2H3,(H2,15,16,17,19)/b14-7-.
What are the key properties of 4,5-dimethyl-2-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one?
4,5-dimethyl-2-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one has a molecular weight of 287.28 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136787941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).