2-[(2Z)-2-[(3-ethoxy-4-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one

C17H21N5O6 — CID 136788619

IUPAC2-[(2Z)-2-[(3-ethoxy-4-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one
SMILESCCOc1cc(/C=N\Nc2nc(C)c(CCO)c(=O)[nH]2)cc([N+](=O)[O-])c1OC
InChIInChI=1S/C17H21N5O6/c1-4-28-14-8-11(7-13(22(25)26)15(14)27-3)9-18-21-17-19-10(2)12(5-6-23)16(24)20-17/h7-9,23H,4-6H2,1-3H3,(H2,19,20,21,24)/b18-9-
InChIKeyTWPSWUYRSWXOER-NVMNQCDNSA-N
MW391.38 g/mol
LogP1.37
Rot. Bonds9

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

2-[(2Z)-2-[(3-ethoxy-4-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one (PubChem CID 136788619) has the molecular formula C17H21N5O6 and a molecular weight of 391.38 g/mol. Its IUPAC name is 2-[(2Z)-2-[(3-ethoxy-4-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(2Z)-2-[(3-ethoxy-4-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one
PubChem CID136788619
Molecular FormulaC17H21N5O6
Molecular Weight391.38 g/mol
Exact Mass391.15
IUPAC Name2-[(2Z)-2-[(3-ethoxy-4-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one
SMILESCCOc1cc(/C=N\Nc2nc(C)c(CCO)c(=O)[nH]2)cc([N+](=O)[O-])c1OC
InChIInChI=1S/C17H21N5O6/c1-4-28-14-8-11(7-13(22(25)26)15(14)27-3)9-18-21-17-19-10(2)12(5-6-23)16(24)20-17/h7-9,23H,4-6H2,1-3H3,(H2,19,20,21,24)/b18-9-
InChIKeyTWPSWUYRSWXOER-NVMNQCDNSA-N
XLogP1.37
TPSA151.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-ethoxy-4-methoxyphenyl)methylidene]hydrazinyl]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one
CID 136788555
2-[(2Z)-2-[(3,4-diethoxy-5-nitrophenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 136787031
N-[(Z)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-1H-benzimidazol-2-amine
CID 110514854
2-[(2Z)-2-[(3,4-diethoxy-5-nitrophenyl)methylidene]hydrazinyl]-4-ethyl-1H-pyrimidin-6-one
CID 136787628
2-[(2Z)-2-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one
CID 136788558
5-[(2E)-2-[(3,4-diethoxy-5-nitrophenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one
CID 110514444
N-[(Z)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]-6-methyl-1H-benzimidazol-2-amine
CID 110511910
ethyl 2-[2-[(2Z)-2-[(3-ethoxy-4-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 110531978
2-[(2Z)-2-[[4-[(2,5-dimethylphenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one
CID 136788603
2-[(2Z)-2-[(4-methoxy-3-nitrophenyl)methylidene]hydrazinyl]-4,5-dimethyl-1H-pyrimidin-6-one
CID 136787874
2-[(2Z)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one
CID 136788692
2-[(2Z)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one
CID 136788559

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[(3-ethoxy-4-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(2Z)-2-[(3-ethoxy-4-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one (CID 136788619) is 2-[(2Z)-2-[(3-ethoxy-4-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(2Z)-2-[(3-ethoxy-4-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(2Z)-2-[(3-ethoxy-4-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one is CCOc1cc(/C=N\Nc2nc(C)c(CCO)c(=O)[nH]2)cc([N+](=O)[O-])c1OC.
What is the InChIKey of 2-[(2Z)-2-[(3-ethoxy-4-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one?
The InChIKey is TWPSWUYRSWXOER-NVMNQCDNSA-N. The full InChI is InChI=1S/C17H21N5O6/c1-4-28-14-8-11(7-13(22(25)26)15(14)27-3)9-18-21-17-19-10(2)12(5-6-23)16(24)20-17/h7-9,23H,4-6H2,1-3H3,(H2,19,20,21,24)/b18-9-.
What are the key properties of 2-[(2Z)-2-[(3-ethoxy-4-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one?
2-[(2Z)-2-[(3-ethoxy-4-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one has a molecular weight of 391.38 g/mol, XLogP of 1.37, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[(3-ethoxy-4-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136788619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).