1-[5-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]-4-oxo-3-phenylquinazolin-2-yl]ethylcarbamic acid

C22H25N3O6 — CID 118677983

IUPAC1-[5-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]-4-oxo-3-phenylquinazolin-2-yl]ethylcarbamic acid
SMILESCC(NC(=O)O)c1nc2cccc(OCC(C)(CO)CO)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C22H25N3O6/c1-14(23-21(29)30)19-24-16-9-6-10-17(31-13-22(2,11-26)12-27)18(16)20(28)25(19)15-7-4-3-5-8-15/h3-10,14,23,26-27H,11-13H2,1-2H3,(H,29,30)
InChIKeyKAWKWVWTTXVJQZ-UHFFFAOYSA-N
MW427.46 g/mol
LogP2.08
Rot. Bonds8

About 1-[5-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]-4-oxo-3-phenylquinazolin-2-yl]ethylcarbamic acid

1-[5-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]-4-oxo-3-phenylquinazolin-2-yl]ethylcarbamic acid (PubChem CID 118677983) has the molecular formula C22H25N3O6 and a molecular weight of 427.46 g/mol. Its IUPAC name is 1-[5-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]-4-oxo-3-phenylquinazolin-2-yl]ethylcarbamic acid.

Molecular Properties

Compound Name1-[5-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]-4-oxo-3-phenylquinazolin-2-yl]ethylcarbamic acid
PubChem CID118677983
Molecular FormulaC22H25N3O6
Molecular Weight427.46 g/mol
Exact Mass427.17
IUPAC Name1-[5-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]-4-oxo-3-phenylquinazolin-2-yl]ethylcarbamic acid
SMILESCC(NC(=O)O)c1nc2cccc(OCC(C)(CO)CO)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C22H25N3O6/c1-14(23-21(29)30)19-24-16-9-6-10-17(31-13-22(2,11-26)12-27)18(16)20(28)25(19)15-7-4-3-5-8-15/h3-10,14,23,26-27H,11-13H2,1-2H3,(H,29,30)
InChIKeyKAWKWVWTTXVJQZ-UHFFFAOYSA-N
XLogP2.08
TPSA133.91 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 52.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

1-(5-methoxy-4-oxo-3-phenylquinazolin-2-yl)ethylcarbamic acid
CID 90232864
1-(5-carbamoyl-4-oxo-3-phenylquinazolin-2-yl)ethylcarbamic acid
CID 90235066
1-(5-cyano-4-oxo-3-phenylquinazolin-2-yl)ethylcarbamic acid
CID 90233173
tert-butyl 4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxo-3-phenylquinazolin-5-yl]butanoate
CID 118677919
tert-butyl N-[(1S)-1-(5-ethynyl-4-oxo-3-phenylquinazolin-2-yl)ethyl]carbamate
CID 152666916
[(1S)-1-(3-phenylimidazo[4,5-b]pyridin-2-yl)ethyl]carbamic acid
CID 141346036
1-[5-chloro-3-[3-[(2-methoxyphenyl)carbamoylamino]phenyl]-4-oxoquinazolin-2-yl]ethylcarbamic acid
CID 139556615
1-[5-chloro-3-(3-methoxy-2-methylphenyl)-4-oxoquinazolin-2-yl]ethylcarbamic acid
CID 90233105
1-[4-oxo-3-phenyl-5-[3-(2,2,6,6-tetrafluoromorpholin-4-yl)propyl]quinazolin-2-yl]ethylcarbamic acid
CID 118677647
1-[5-(difluoromethyl)-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethylcarbamic acid
CID 90233135
1-[5-chloro-3-(4-fluoro-3-methoxyphenyl)-4-oxoquinazolin-2-yl]ethylcarbamic acid
CID 90235723
(2S)-N-[(1S)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]-2-methoxy-2-phenylacetamide
CID 142740117

Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]-4-oxo-3-phenylquinazolin-2-yl]ethylcarbamic acid?
The IUPAC name of 1-[5-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]-4-oxo-3-phenylquinazolin-2-yl]ethylcarbamic acid (CID 118677983) is 1-[5-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]-4-oxo-3-phenylquinazolin-2-yl]ethylcarbamic acid.
What is the SMILES notation for 1-[5-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]-4-oxo-3-phenylquinazolin-2-yl]ethylcarbamic acid?
The canonical SMILES for 1-[5-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]-4-oxo-3-phenylquinazolin-2-yl]ethylcarbamic acid is CC(NC(=O)O)c1nc2cccc(OCC(C)(CO)CO)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 1-[5-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]-4-oxo-3-phenylquinazolin-2-yl]ethylcarbamic acid?
The InChIKey is KAWKWVWTTXVJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O6/c1-14(23-21(29)30)19-24-16-9-6-10-17(31-13-22(2,11-26)12-27)18(16)20(28)25(19)15-7-4-3-5-8-15/h3-10,14,23,26-27H,11-13H2,1-2H3,(H,29,30).
What are the key properties of 1-[5-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]-4-oxo-3-phenylquinazolin-2-yl]ethylcarbamic acid?
1-[5-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]-4-oxo-3-phenylquinazolin-2-yl]ethylcarbamic acid has a molecular weight of 427.46 g/mol, XLogP of 2.08, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]-4-oxo-3-phenylquinazolin-2-yl]ethylcarbamic acid is sourced from PubChem (CID 118677983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).