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

C16H19N5O5 — CID 136787031

IUPAC2-[(2Z)-2-[(3,4-diethoxy-5-nitrophenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
SMILESCCOc1cc(/C=N\Nc2nc(C)cc(=O)[nH]2)cc([N+](=O)[O-])c1OCC
InChIInChI=1S/C16H19N5O5/c1-4-25-13-8-11(7-12(21(23)24)15(13)26-5-2)9-17-20-16-18-10(3)6-14(22)19-16/h6-9H,4-5H2,1-3H3,(H2,18,19,20,22)/b17-9-
InChIKeyWBBMODFTLFKSCM-MFOYZWKCSA-N
MW361.36 g/mol
LogP2.23
Rot. Bonds8

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

2-[(2Z)-2-[(3,4-diethoxy-5-nitrophenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one (PubChem CID 136787031) has the molecular formula C16H19N5O5 and a molecular weight of 361.36 g/mol. Its IUPAC name is 2-[(2Z)-2-[(3,4-diethoxy-5-nitrophenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(2Z)-2-[(3,4-diethoxy-5-nitrophenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
PubChem CID136787031
Molecular FormulaC16H19N5O5
Molecular Weight361.36 g/mol
Exact Mass361.14
IUPAC Name2-[(2Z)-2-[(3,4-diethoxy-5-nitrophenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
SMILESCCOc1cc(/C=N\Nc2nc(C)cc(=O)[nH]2)cc([N+](=O)[O-])c1OCC
InChIInChI=1S/C16H19N5O5/c1-4-25-13-8-11(7-12(21(23)24)15(13)26-5-2)9-17-20-16-18-10(3)6-14(22)19-16/h6-9H,4-5H2,1-3H3,(H2,18,19,20,22)/b17-9-
InChIKeyWBBMODFTLFKSCM-MFOYZWKCSA-N
XLogP2.23
TPSA131.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

2-[(2Z)-2-[(3,4-diethoxy-5-nitrophenyl)methylidene]hydrazinyl]-4-ethyl-1H-pyrimidin-6-one
CID 136787628
2-[2-[(3,4-diethoxyphenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 135481281
2-[(2Z)-2-[(3-chloro-5-ethoxy-4-propoxyphenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 136787034
5-[(2E)-2-[(3,4-diethoxy-5-nitrophenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one
CID 110514444
2-[(2Z)-2-[(3-ethoxy-4-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one
CID 136788619
N-[(Z)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]-6-methyl-1H-benzimidazol-2-amine
CID 110511910
N-[(Z)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-1H-benzimidazol-2-amine
CID 110514854
4-chloro-N-[(3,4-diethoxy-5-nitrophenyl)methylideneamino]aniline
CID 50887152
4-methyl-2-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one
CID 135512705
4-methyl-2-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one
CID 86207768
4-ethyl-2-[(2Z)-2-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one
CID 136787619
4-methyl-2-[(2E)-2-[(2-nitrophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one
CID 135454398

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[(3,4-diethoxy-5-nitrophenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(2Z)-2-[(3,4-diethoxy-5-nitrophenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one (CID 136787031) is 2-[(2Z)-2-[(3,4-diethoxy-5-nitrophenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(2Z)-2-[(3,4-diethoxy-5-nitrophenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(2Z)-2-[(3,4-diethoxy-5-nitrophenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one is CCOc1cc(/C=N\Nc2nc(C)cc(=O)[nH]2)cc([N+](=O)[O-])c1OCC.
What is the InChIKey of 2-[(2Z)-2-[(3,4-diethoxy-5-nitrophenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is WBBMODFTLFKSCM-MFOYZWKCSA-N. The full InChI is InChI=1S/C16H19N5O5/c1-4-25-13-8-11(7-12(21(23)24)15(13)26-5-2)9-17-20-16-18-10(3)6-14(22)19-16/h6-9H,4-5H2,1-3H3,(H2,18,19,20,22)/b17-9-.
What are the key properties of 2-[(2Z)-2-[(3,4-diethoxy-5-nitrophenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one?
2-[(2Z)-2-[(3,4-diethoxy-5-nitrophenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 361.36 g/mol, XLogP of 2.23, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[(3,4-diethoxy-5-nitrophenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136787031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).