2-[(2Z)-2-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-4-(4-methoxyphenyl)-1H-pyrimidin-6-one

C22H23N5O6 — CID 136788312

IUPAC2-[(2Z)-2-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-4-(4-methoxyphenyl)-1H-pyrimidin-6-one
SMILESCOc1ccc(-c2cc(=O)[nH]c(N/N=C\c3cc(OC)c(OC(C)C)c([N+](=O)[O-])c3)n2)cc1
InChIInChI=1S/C22H23N5O6/c1-13(2)33-21-18(27(29)30)9-14(10-19(21)32-4)12-23-26-22-24-17(11-20(28)25-22)15-5-7-16(31-3)8-6-15/h5-13H,1-4H3,(H2,24,25,26,28)/b23-12-
InChIKeyYWNUPIKGSMJAQC-FMCGGJTJSA-N
MW453.46 g/mol
LogP3.60
Rot. Bonds9

About 2-[(2Z)-2-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-4-(4-methoxyphenyl)-1H-pyrimidin-6-one

2-[(2Z)-2-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-4-(4-methoxyphenyl)-1H-pyrimidin-6-one (PubChem CID 136788312) has the molecular formula C22H23N5O6 and a molecular weight of 453.46 g/mol. Its IUPAC name is 2-[(2Z)-2-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-4-(4-methoxyphenyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(2Z)-2-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-4-(4-methoxyphenyl)-1H-pyrimidin-6-one
PubChem CID136788312
Molecular FormulaC22H23N5O6
Molecular Weight453.46 g/mol
Exact Mass453.16
IUPAC Name2-[(2Z)-2-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-4-(4-methoxyphenyl)-1H-pyrimidin-6-one
SMILESCOc1ccc(-c2cc(=O)[nH]c(N/N=C\c3cc(OC)c(OC(C)C)c([N+](=O)[O-])c3)n2)cc1
InChIInChI=1S/C22H23N5O6/c1-13(2)33-21-18(27(29)30)9-14(10-19(21)32-4)12-23-26-22-24-17(11-20(28)25-22)15-5-7-16(31-3)8-6-15/h5-13H,1-4H3,(H2,24,25,26,28)/b23-12-
InChIKeyYWNUPIKGSMJAQC-FMCGGJTJSA-N
XLogP3.60
TPSA140.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.46
LogP ≤ 53.60
H-Bond Donors ≤ 52
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-[(3,4-dimethoxy-5-nitrophenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidin-6-one
CID 136788195
4-ethyl-2-[(2Z)-2-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one
CID 136787619
2-[(2Z)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-4-(4-methoxyphenyl)-1H-pyrimidin-6-one
CID 136788267
6-tert-butyl-3-[(2E)-2-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136788801
2-[(2Z)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-4-(4-methoxyphenyl)-1H-pyrimidin-6-one
CID 136788262
4-phenyl-2-[(2E)-2-[(4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one
CID 136733569
2-[(2Z)-2-[(2,5-dimethoxyphenyl)methylidene]hydrazinyl]-4-(4-methoxyphenyl)-1H-pyrimidin-6-one
CID 136788418
N-[(Z)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 110515419
2-[(2Z)-2-[(2-bromo-3,4-dimethoxyphenyl)methylidene]hydrazinyl]-4-(4-methoxyphenyl)-1H-pyrimidin-6-one
CID 136788360
3-chloro-N-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]aniline
CID 110840312
5-chloro-4-[(2Z)-2-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-1H-pyridazin-6-one
CID 110509782
4-ethyl-2-[(2Z)-2-[(4-methoxy-3-nitrophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one
CID 136787660

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-4-(4-methoxyphenyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[(2Z)-2-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-4-(4-methoxyphenyl)-1H-pyrimidin-6-one (CID 136788312) is 2-[(2Z)-2-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-4-(4-methoxyphenyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(2Z)-2-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-4-(4-methoxyphenyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(2Z)-2-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-4-(4-methoxyphenyl)-1H-pyrimidin-6-one is COc1ccc(-c2cc(=O)[nH]c(N/N=C\c3cc(OC)c(OC(C)C)c([N+](=O)[O-])c3)n2)cc1.
What is the InChIKey of 2-[(2Z)-2-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-4-(4-methoxyphenyl)-1H-pyrimidin-6-one?
The InChIKey is YWNUPIKGSMJAQC-FMCGGJTJSA-N. The full InChI is InChI=1S/C22H23N5O6/c1-13(2)33-21-18(27(29)30)9-14(10-19(21)32-4)12-23-26-22-24-17(11-20(28)25-22)15-5-7-16(31-3)8-6-15/h5-13H,1-4H3,(H2,24,25,26,28)/b23-12-.
What are the key properties of 2-[(2Z)-2-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-4-(4-methoxyphenyl)-1H-pyrimidin-6-one?
2-[(2Z)-2-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-4-(4-methoxyphenyl)-1H-pyrimidin-6-one has a molecular weight of 453.46 g/mol, XLogP of 3.60, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-4-(4-methoxyphenyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136788312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).