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

C14H15N5O4 — CID 136787874

IUPAC2-[(2Z)-2-[(4-methoxy-3-nitrophenyl)methylidene]hydrazinyl]-4,5-dimethyl-1H-pyrimidin-6-one
SMILESCOc1ccc(/C=N\Nc2nc(C)c(C)c(=O)[nH]2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H15N5O4/c1-8-9(2)16-14(17-13(8)20)18-15-7-10-4-5-12(23-3)11(6-10)19(21)22/h4-7H,1-3H3,(H2,16,17,18,20)/b15-7-
InChIKeyCNVBTXCBZIPHNE-CHHVJCJISA-N
MW317.31 g/mol
LogP1.75
Rot. Bonds5

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

2-[(2Z)-2-[(4-methoxy-3-nitrophenyl)methylidene]hydrazinyl]-4,5-dimethyl-1H-pyrimidin-6-one (PubChem CID 136787874) has the molecular formula C14H15N5O4 and a molecular weight of 317.31 g/mol. Its IUPAC name is 2-[(2Z)-2-[(4-methoxy-3-nitrophenyl)methylidene]hydrazinyl]-4,5-dimethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(2Z)-2-[(4-methoxy-3-nitrophenyl)methylidene]hydrazinyl]-4,5-dimethyl-1H-pyrimidin-6-one
PubChem CID136787874
Molecular FormulaC14H15N5O4
Molecular Weight317.31 g/mol
Exact Mass317.11
IUPAC Name2-[(2Z)-2-[(4-methoxy-3-nitrophenyl)methylidene]hydrazinyl]-4,5-dimethyl-1H-pyrimidin-6-one
SMILESCOc1ccc(/C=N\Nc2nc(C)c(C)c(=O)[nH]2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H15N5O4/c1-8-9(2)16-14(17-13(8)20)18-15-7-10-4-5-12(23-3)11(6-10)19(21)22/h4-7H,1-3H3,(H2,16,17,18,20)/b15-7-
InChIKeyCNVBTXCBZIPHNE-CHHVJCJISA-N
XLogP1.75
TPSA122.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

4-ethyl-2-[(2Z)-2-[(4-methoxy-3-nitrophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one
CID 136787660
4,5-dimethyl-2-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one
CID 136787941
2-[(2Z)-2-[(3-chloro-4-ethoxyphenyl)methylidene]hydrazinyl]-4,5-dimethyl-1H-pyrimidin-6-one
CID 136787866
2-[(2Z)-2-[(3-bromo-4-propoxyphenyl)methylidene]hydrazinyl]-4,5-dimethyl-1H-pyrimidin-6-one
CID 136787860
2-[(2Z)-2-[(2-bromo-3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-4,5-dimethyl-1H-pyrimidin-6-one
CID 136787784
2-[(2Z)-2-[(3-chloro-4-hydroxyphenyl)methylidene]hydrazinyl]-4,5-dimethyl-1H-pyrimidin-6-one
CID 136787815
2-[(2Z)-2-[(3-ethoxy-4-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one
CID 136788619
3-[(2Z)-2-[[4-(dimethylamino)-3-nitrophenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 135785033
N-[(4-methoxy-3-nitrophenyl)methylideneamino]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 840681
N-[(Z)-(3-nitro-4-propoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine
CID 110514878
3-[(2E)-2-[(3-nitro-4-propoxyphenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one
CID 136789092
ethyl 2-[(2Z)-2-[(4-methoxy-3-nitrophenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 40573895

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[(4-methoxy-3-nitrophenyl)methylidene]hydrazinyl]-4,5-dimethyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(2Z)-2-[(4-methoxy-3-nitrophenyl)methylidene]hydrazinyl]-4,5-dimethyl-1H-pyrimidin-6-one (CID 136787874) is 2-[(2Z)-2-[(4-methoxy-3-nitrophenyl)methylidene]hydrazinyl]-4,5-dimethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(2Z)-2-[(4-methoxy-3-nitrophenyl)methylidene]hydrazinyl]-4,5-dimethyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(2Z)-2-[(4-methoxy-3-nitrophenyl)methylidene]hydrazinyl]-4,5-dimethyl-1H-pyrimidin-6-one is COc1ccc(/C=N\Nc2nc(C)c(C)c(=O)[nH]2)cc1[N+](=O)[O-].
What is the InChIKey of 2-[(2Z)-2-[(4-methoxy-3-nitrophenyl)methylidene]hydrazinyl]-4,5-dimethyl-1H-pyrimidin-6-one?
The InChIKey is CNVBTXCBZIPHNE-CHHVJCJISA-N. The full InChI is InChI=1S/C14H15N5O4/c1-8-9(2)16-14(17-13(8)20)18-15-7-10-4-5-12(23-3)11(6-10)19(21)22/h4-7H,1-3H3,(H2,16,17,18,20)/b15-7-.
What are the key properties of 2-[(2Z)-2-[(4-methoxy-3-nitrophenyl)methylidene]hydrazinyl]-4,5-dimethyl-1H-pyrimidin-6-one?
2-[(2Z)-2-[(4-methoxy-3-nitrophenyl)methylidene]hydrazinyl]-4,5-dimethyl-1H-pyrimidin-6-one has a molecular weight of 317.31 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[(4-methoxy-3-nitrophenyl)methylidene]hydrazinyl]-4,5-dimethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136787874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).