[3-[(2,5-dimethoxyphenyl)methyl]-6-methoxy-2-oxo-1,4-dihydroquinazolin-7-yl] sulfamate

C18H21N3O7S — CID 137348910

IUPAC[3-[(2,5-dimethoxyphenyl)methyl]-6-methoxy-2-oxo-1,4-dihydroquinazolin-7-yl] sulfamate
SMILESCOc1ccc(OC)c(CN2Cc3cc(OC)c(OS(N)(=O)=O)cc3NC2=O)c1
InChIInChI=1S/C18H21N3O7S/c1-25-13-4-5-15(26-2)12(6-13)10-21-9-11-7-16(27-3)17(28-29(19,23)24)8-14(11)20-18(21)22/h4-8H,9-10H2,1-3H3,(H,20,22)(H2,19,23,24)
InChIKeyWJGQGBUMUIXTOY-UHFFFAOYSA-N
MW423.45 g/mol
LogP1.84
Rot. Bonds7

About [3-[(2,5-dimethoxyphenyl)methyl]-6-methoxy-2-oxo-1,4-dihydroquinazolin-7-yl] sulfamate

[3-[(2,5-dimethoxyphenyl)methyl]-6-methoxy-2-oxo-1,4-dihydroquinazolin-7-yl] sulfamate (PubChem CID 137348910) has the molecular formula C18H21N3O7S and a molecular weight of 423.45 g/mol. Its IUPAC name is [3-[(2,5-dimethoxyphenyl)methyl]-6-methoxy-2-oxo-1,4-dihydroquinazolin-7-yl] sulfamate.

Molecular Properties

Compound Name[3-[(2,5-dimethoxyphenyl)methyl]-6-methoxy-2-oxo-1,4-dihydroquinazolin-7-yl] sulfamate
PubChem CID137348910
Molecular FormulaC18H21N3O7S
Molecular Weight423.45 g/mol
Exact Mass423.11
IUPAC Name[3-[(2,5-dimethoxyphenyl)methyl]-6-methoxy-2-oxo-1,4-dihydroquinazolin-7-yl] sulfamate
SMILESCOc1ccc(OC)c(CN2Cc3cc(OC)c(OS(N)(=O)=O)cc3NC2=O)c1
InChIInChI=1S/C18H21N3O7S/c1-25-13-4-5-15(26-2)12(6-13)10-21-9-11-7-16(27-3)17(28-29(19,23)24)8-14(11)20-18(21)22/h4-8H,9-10H2,1-3H3,(H,20,22)(H2,19,23,24)
InChIKeyWJGQGBUMUIXTOY-UHFFFAOYSA-N
XLogP1.84
TPSA129.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-[(2,5-dimethoxyphenyl)methyl]-6-methoxy-2-oxo-1,4-dihydroquinazolin-7-yl] sulfamate?
The IUPAC name of [3-[(2,5-dimethoxyphenyl)methyl]-6-methoxy-2-oxo-1,4-dihydroquinazolin-7-yl] sulfamate (CID 137348910) is [3-[(2,5-dimethoxyphenyl)methyl]-6-methoxy-2-oxo-1,4-dihydroquinazolin-7-yl] sulfamate.
What is the SMILES notation for [3-[(2,5-dimethoxyphenyl)methyl]-6-methoxy-2-oxo-1,4-dihydroquinazolin-7-yl] sulfamate?
The canonical SMILES for [3-[(2,5-dimethoxyphenyl)methyl]-6-methoxy-2-oxo-1,4-dihydroquinazolin-7-yl] sulfamate is COc1ccc(OC)c(CN2Cc3cc(OC)c(OS(N)(=O)=O)cc3NC2=O)c1.
What is the InChIKey of [3-[(2,5-dimethoxyphenyl)methyl]-6-methoxy-2-oxo-1,4-dihydroquinazolin-7-yl] sulfamate?
The InChIKey is WJGQGBUMUIXTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O7S/c1-25-13-4-5-15(26-2)12(6-13)10-21-9-11-7-16(27-3)17(28-29(19,23)24)8-14(11)20-18(21)22/h4-8H,9-10H2,1-3H3,(H,20,22)(H2,19,23,24).
What are the key properties of [3-[(2,5-dimethoxyphenyl)methyl]-6-methoxy-2-oxo-1,4-dihydroquinazolin-7-yl] sulfamate?
[3-[(2,5-dimethoxyphenyl)methyl]-6-methoxy-2-oxo-1,4-dihydroquinazolin-7-yl] sulfamate has a molecular weight of 423.45 g/mol, XLogP of 1.84, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2,5-dimethoxyphenyl)methyl]-6-methoxy-2-oxo-1,4-dihydroquinazolin-7-yl] sulfamate is sourced from PubChem (CID 137348910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).