3-ethyl-2-[(2E)-2-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]hydrazinyl]quinazolin-4-one

C16H22N4O6 — CID 11728249

IUPAC3-ethyl-2-[(2E)-2-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]hydrazinyl]quinazolin-4-one
SMILESCCn1c(N/N=C/[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)nc2ccccc2c1=O
InChIInChI=1S/C16H22N4O6/c1-2-20-15(26)9-5-3-4-6-10(9)18-16(20)19-17-7-11(22)13(24)14(25)12(23)8-21/h3-7,11-14,21-25H,2,8H2,1H3,(H,18,19)/b17-7+/t11-,12+,13+,14-/m0/s1
InChIKeyRZHZDDZAQAYUCL-YTNLRJEUSA-N
MW366.37 g/mol
LogP-1.75
Rot. Bonds8

About 3-ethyl-2-[(2E)-2-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]hydrazinyl]quinazolin-4-one

3-ethyl-2-[(2E)-2-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]hydrazinyl]quinazolin-4-one (PubChem CID 11728249) has the molecular formula C16H22N4O6 and a molecular weight of 366.37 g/mol. Its IUPAC name is 3-ethyl-2-[(2E)-2-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]hydrazinyl]quinazolin-4-one.

Molecular Properties

Compound Name3-ethyl-2-[(2E)-2-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]hydrazinyl]quinazolin-4-one
PubChem CID11728249
Molecular FormulaC16H22N4O6
Molecular Weight366.37 g/mol
Exact Mass366.15
IUPAC Name3-ethyl-2-[(2E)-2-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]hydrazinyl]quinazolin-4-one
SMILESCCn1c(N/N=C/[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)nc2ccccc2c1=O
InChIInChI=1S/C16H22N4O6/c1-2-20-15(26)9-5-3-4-6-10(9)18-16(20)19-17-7-11(22)13(24)14(25)12(23)8-21/h3-7,11-14,21-25H,2,8H2,1H3,(H,18,19)/b17-7+/t11-,12+,13+,14-/m0/s1
InChIKeyRZHZDDZAQAYUCL-YTNLRJEUSA-N
XLogP-1.75
TPSA160.43 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.37
LogP ≤ 5-1.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4R,5S,6E)-6-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]hexane-1,2,3,4,5-pentol
CID 10596541
3-ethyl-2-[(2E)-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hydrazinyl]quinazolin-4-one
CID 135729407
3-ethyl-2-[(2Z)-2-(1-phenylpropylidene)hydrazinyl]quinazolin-4-one
CID 8983430
2-[(2E)-2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-3-ethylquinazolin-4-one
CID 135729404
3-ethyl-2-[(2Z)-2-(4-phenylbutan-2-ylidene)hydrazinyl]quinazolin-4-one
CID 8983457
3-ethyl-2-[(2E)-2-[(2-phenyl-1H-indol-3-yl)methylidene]hydrazinyl]quinazolin-4-one
CID 135729400
2-[(2Z)-2-[1-(4-chlorophenyl)ethylidene]hydrazinyl]-3-ethylquinazolin-4-one
CID 8983439
3-ethyl-2-[(2Z)-2-[1-(4-ethylphenyl)ethylidene]hydrazinyl]quinazolin-4-one
CID 8983747
2-[(2Z)-2-[1-(4-chlorophenyl)propylidene]hydrazinyl]-3-ethylquinazolin-4-one
CID 8983579
3-ethyl-2-[(2E)-2-[1-(5-methylfuran-2-yl)ethylidene]hydrazinyl]quinazolin-4-one
CID 95567450
2-[2-(2-adamantylidene)hydrazinyl]-3-ethylquinazolin-4-one
CID 8983496
3-ethyl-2-[(2Z)-2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]quinazolin-4-one
CID 8983492

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[(2E)-2-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]hydrazinyl]quinazolin-4-one?
The IUPAC name of 3-ethyl-2-[(2E)-2-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]hydrazinyl]quinazolin-4-one (CID 11728249) is 3-ethyl-2-[(2E)-2-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]hydrazinyl]quinazolin-4-one.
What is the SMILES notation for 3-ethyl-2-[(2E)-2-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]hydrazinyl]quinazolin-4-one?
The canonical SMILES for 3-ethyl-2-[(2E)-2-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]hydrazinyl]quinazolin-4-one is CCn1c(N/N=C/[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)nc2ccccc2c1=O.
What is the InChIKey of 3-ethyl-2-[(2E)-2-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]hydrazinyl]quinazolin-4-one?
The InChIKey is RZHZDDZAQAYUCL-YTNLRJEUSA-N. The full InChI is InChI=1S/C16H22N4O6/c1-2-20-15(26)9-5-3-4-6-10(9)18-16(20)19-17-7-11(22)13(24)14(25)12(23)8-21/h3-7,11-14,21-25H,2,8H2,1H3,(H,18,19)/b17-7+/t11-,12+,13+,14-/m0/s1.
What are the key properties of 3-ethyl-2-[(2E)-2-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]hydrazinyl]quinazolin-4-one?
3-ethyl-2-[(2E)-2-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]hydrazinyl]quinazolin-4-one has a molecular weight of 366.37 g/mol, XLogP of -1.75, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[(2E)-2-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]hydrazinyl]quinazolin-4-one is sourced from PubChem (CID 11728249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).