[4-(6,7-dimethoxyquinazolin-4-yl)cyclohexyl] ethyl hydrogen phosphate

C18H25N2O6P — CID 175544920

IUPAC[4-(6,7-dimethoxyquinazolin-4-yl)cyclohexyl] ethyl hydrogen phosphate
SMILESCCOP(=O)(O)OC1CCC(c2ncnc3cc(OC)c(OC)cc23)CC1
InChIInChI=1S/C18H25N2O6P/c1-4-25-27(21,22)26-13-7-5-12(6-8-13)18-14-9-16(23-2)17(24-3)10-15(14)19-11-20-18/h9-13H,4-8H2,1-3H3,(H,21,22)
InChIKeyWDYBUQWJRBDERP-UHFFFAOYSA-N
MW396.38 g/mol
LogP3.83
Rot. Bonds7

About [4-(6,7-dimethoxyquinazolin-4-yl)cyclohexyl] ethyl hydrogen phosphate

[4-(6,7-dimethoxyquinazolin-4-yl)cyclohexyl] ethyl hydrogen phosphate (PubChem CID 175544920) has the molecular formula C18H25N2O6P and a molecular weight of 396.38 g/mol. Its IUPAC name is [4-(6,7-dimethoxyquinazolin-4-yl)cyclohexyl] ethyl hydrogen phosphate.

Molecular Properties

Compound Name[4-(6,7-dimethoxyquinazolin-4-yl)cyclohexyl] ethyl hydrogen phosphate
PubChem CID175544920
Molecular FormulaC18H25N2O6P
Molecular Weight396.38 g/mol
Exact Mass396.15
IUPAC Name[4-(6,7-dimethoxyquinazolin-4-yl)cyclohexyl] ethyl hydrogen phosphate
SMILESCCOP(=O)(O)OC1CCC(c2ncnc3cc(OC)c(OC)cc23)CC1
InChIInChI=1S/C18H25N2O6P/c1-4-25-27(21,22)26-13-7-5-12(6-8-13)18-14-9-16(23-2)17(24-3)10-15(14)19-11-20-18/h9-13H,4-8H2,1-3H3,(H,21,22)
InChIKeyWDYBUQWJRBDERP-UHFFFAOYSA-N
XLogP3.83
TPSA100.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.38
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[4-(6,7-dimethoxyquinazolin-4-yl)piperidin-1-yl]methyl dihydrogen phosphate
CID 162511263
4-cyclohexyl-6,7-dimethoxyquinazoline
CID 67650996
2-[4-(6,7-dimethoxyquinazolin-4-yl)piperidin-1-yl]ethylphosphonous acid
CID 154672995
[4-(6,7-dimethoxyquinazolin-4-yl)piperidin-1-yl]-[5-(trifluoromethoxy)-2-pyridinyl]methanone
CID 139466459
4-(6,7-dimethoxyquinazolin-4-yl)-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 58770728
N-[4-(6,7-dimethoxyquinazolin-4-yl)piperidin-1-yl]-N-phenylformamide
CID 174565011
1-[2-(6-methoxy-4-piperidin-4-ylquinazolin-7-yl)oxyethyl]pyrrolidin-2-one
CID 141169592
6,7-dimethoxy-4-propylquinazoline
CID 4077807
2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethoxy-phenylphosphinic acid
CID 175033782
4-(6,7-dimethoxyquinazolin-4-yl)sulfanylbutylphosphonic acid
CID 163399387
2-(6,7-dimethoxyquinazolin-4-yl)-2-oxoacetaldehyde
CID 174905509
6-cyclopropyl-7-methoxy-4-methylquinazoline
CID 167049426

Frequently Asked Questions

What is the IUPAC name of [4-(6,7-dimethoxyquinazolin-4-yl)cyclohexyl] ethyl hydrogen phosphate?
The IUPAC name of [4-(6,7-dimethoxyquinazolin-4-yl)cyclohexyl] ethyl hydrogen phosphate (CID 175544920) is [4-(6,7-dimethoxyquinazolin-4-yl)cyclohexyl] ethyl hydrogen phosphate.
What is the SMILES notation for [4-(6,7-dimethoxyquinazolin-4-yl)cyclohexyl] ethyl hydrogen phosphate?
The canonical SMILES for [4-(6,7-dimethoxyquinazolin-4-yl)cyclohexyl] ethyl hydrogen phosphate is CCOP(=O)(O)OC1CCC(c2ncnc3cc(OC)c(OC)cc23)CC1.
What is the InChIKey of [4-(6,7-dimethoxyquinazolin-4-yl)cyclohexyl] ethyl hydrogen phosphate?
The InChIKey is WDYBUQWJRBDERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N2O6P/c1-4-25-27(21,22)26-13-7-5-12(6-8-13)18-14-9-16(23-2)17(24-3)10-15(14)19-11-20-18/h9-13H,4-8H2,1-3H3,(H,21,22).
What are the key properties of [4-(6,7-dimethoxyquinazolin-4-yl)cyclohexyl] ethyl hydrogen phosphate?
[4-(6,7-dimethoxyquinazolin-4-yl)cyclohexyl] ethyl hydrogen phosphate has a molecular weight of 396.38 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6,7-dimethoxyquinazolin-4-yl)cyclohexyl] ethyl hydrogen phosphate is sourced from PubChem (CID 175544920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).