2-[(2Z)-2-[2-(2-hexoxyphenyl)-2-oxoethylidene]hydrazinyl]-4-(4-methoxyphenyl)-1H-pyrimidin-6-one

C25H28N4O4 — CID 136788310

IUPAC2-[(2Z)-2-[2-(2-hexoxyphenyl)-2-oxoethylidene]hydrazinyl]-4-(4-methoxyphenyl)-1H-pyrimidin-6-one
SMILESCCCCCCOc1ccccc1C(=O)/C=N\Nc1nc(-c2ccc(OC)cc2)cc(=O)[nH]1
InChIInChI=1S/C25H28N4O4/c1-3-4-5-8-15-33-23-10-7-6-9-20(23)22(30)17-26-29-25-27-21(16-24(31)28-25)18-11-13-19(32-2)14-12-18/h6-7,9-14,16-17H,3-5,8,15H2,1-2H3,(H2,27,28,29,31)/b26-17-
InChIKeyHYWBLRHTNORNMA-ONUIUJJFSA-N
MW448.52 g/mol
LogP4.69
Rot. Bonds12

About 2-[(2Z)-2-[2-(2-hexoxyphenyl)-2-oxoethylidene]hydrazinyl]-4-(4-methoxyphenyl)-1H-pyrimidin-6-one

2-[(2Z)-2-[2-(2-hexoxyphenyl)-2-oxoethylidene]hydrazinyl]-4-(4-methoxyphenyl)-1H-pyrimidin-6-one (PubChem CID 136788310) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is 2-[(2Z)-2-[2-(2-hexoxyphenyl)-2-oxoethylidene]hydrazinyl]-4-(4-methoxyphenyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(2Z)-2-[2-(2-hexoxyphenyl)-2-oxoethylidene]hydrazinyl]-4-(4-methoxyphenyl)-1H-pyrimidin-6-one
PubChem CID136788310
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Name2-[(2Z)-2-[2-(2-hexoxyphenyl)-2-oxoethylidene]hydrazinyl]-4-(4-methoxyphenyl)-1H-pyrimidin-6-one
SMILESCCCCCCOc1ccccc1C(=O)/C=N\Nc1nc(-c2ccc(OC)cc2)cc(=O)[nH]1
InChIInChI=1S/C25H28N4O4/c1-3-4-5-8-15-33-23-10-7-6-9-20(23)22(30)17-26-29-25-27-21(16-24(31)28-25)18-11-13-19(32-2)14-12-18/h6-7,9-14,16-17H,3-5,8,15H2,1-2H3,(H2,27,28,29,31)/b26-17-
InChIKeyHYWBLRHTNORNMA-ONUIUJJFSA-N
XLogP4.69
TPSA105.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-methoxyphenyl)-2-[(2Z)-2-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-1H-pyrimidin-6-one
CID 136788283
2-[(2Z)-2-[(3-chloro-4-propoxyphenyl)methylidene]hydrazinyl]-4-(4-methoxyphenyl)-1H-pyrimidin-6-one
CID 136788332
(2E)-1-(2-hexoxyphenyl)-2-(pyridin-2-ylhydrazinylidene)ethanone
CID 110505608
2-[(2E)-2-[(3-butoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidin-6-one
CID 136733657
4-(4-methoxyphenyl)-2-[(2Z)-2-(pyridin-2-ylmethylidene)hydrazinyl]-1H-pyrimidin-6-one
CID 136788409
2-[(2E)-2-[(4-butoxy-3-ethoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidin-6-one
CID 136733579
2-[(2Z)-2-[(2,5-dimethoxyphenyl)methylidene]hydrazinyl]-4-(4-methoxyphenyl)-1H-pyrimidin-6-one
CID 136788418
2-[(2Z)-2-[(3-methoxy-4-propoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidin-6-one
CID 136920862
2-[(2Z)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-4-(4-methoxyphenyl)-1H-pyrimidin-6-one
CID 136788267
2-[(2Z)-2-[(2-ethoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidin-6-one
CID 136920913
2-(4-ethoxyanilino)-4-(4-methoxyphenyl)-1H-pyrimidin-6-one
CID 135727215
N-[(Z)-[2-(2-hexoxyphenyl)-2-oxoethylidene]amino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide
CID 110522844

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[2-(2-hexoxyphenyl)-2-oxoethylidene]hydrazinyl]-4-(4-methoxyphenyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[(2Z)-2-[2-(2-hexoxyphenyl)-2-oxoethylidene]hydrazinyl]-4-(4-methoxyphenyl)-1H-pyrimidin-6-one (CID 136788310) is 2-[(2Z)-2-[2-(2-hexoxyphenyl)-2-oxoethylidene]hydrazinyl]-4-(4-methoxyphenyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(2Z)-2-[2-(2-hexoxyphenyl)-2-oxoethylidene]hydrazinyl]-4-(4-methoxyphenyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(2Z)-2-[2-(2-hexoxyphenyl)-2-oxoethylidene]hydrazinyl]-4-(4-methoxyphenyl)-1H-pyrimidin-6-one is CCCCCCOc1ccccc1C(=O)/C=N\Nc1nc(-c2ccc(OC)cc2)cc(=O)[nH]1.
What is the InChIKey of 2-[(2Z)-2-[2-(2-hexoxyphenyl)-2-oxoethylidene]hydrazinyl]-4-(4-methoxyphenyl)-1H-pyrimidin-6-one?
The InChIKey is HYWBLRHTNORNMA-ONUIUJJFSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-3-4-5-8-15-33-23-10-7-6-9-20(23)22(30)17-26-29-25-27-21(16-24(31)28-25)18-11-13-19(32-2)14-12-18/h6-7,9-14,16-17H,3-5,8,15H2,1-2H3,(H2,27,28,29,31)/b26-17-.
What are the key properties of 2-[(2Z)-2-[2-(2-hexoxyphenyl)-2-oxoethylidene]hydrazinyl]-4-(4-methoxyphenyl)-1H-pyrimidin-6-one?
2-[(2Z)-2-[2-(2-hexoxyphenyl)-2-oxoethylidene]hydrazinyl]-4-(4-methoxyphenyl)-1H-pyrimidin-6-one has a molecular weight of 448.52 g/mol, XLogP of 4.69, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[2-(2-hexoxyphenyl)-2-oxoethylidene]hydrazinyl]-4-(4-methoxyphenyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136788310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).