2-[(1S)-1,3-dihydroxypropyl]-3H-quinazolin-4-one

C11H12N2O3 — CID 135404229

IUPAC2-[(1S)-1,3-dihydroxypropyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c([C@@H](O)CCO)nc2ccccc12
InChIInChI=1S/C11H12N2O3/c14-6-5-9(15)10-12-8-4-2-1-3-7(8)11(16)13-10/h1-4,9,14-15H,5-6H2,(H,12,13,16)/t9-/m0/s1
InChIKeyIICVNDPXCALKHG-VIFPVBQESA-N
MW220.23 g/mol
LogP0.34
Rot. Bonds3

About 2-[(1S)-1,3-dihydroxypropyl]-3H-quinazolin-4-one

2-[(1S)-1,3-dihydroxypropyl]-3H-quinazolin-4-one (PubChem CID 135404229) has the molecular formula C11H12N2O3 and a molecular weight of 220.23 g/mol. Its IUPAC name is 2-[(1S)-1,3-dihydroxypropyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(1S)-1,3-dihydroxypropyl]-3H-quinazolin-4-one
PubChem CID135404229
Molecular FormulaC11H12N2O3
Molecular Weight220.23 g/mol
Exact Mass220.08
IUPAC Name2-[(1S)-1,3-dihydroxypropyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c([C@@H](O)CCO)nc2ccccc12
InChIInChI=1S/C11H12N2O3/c14-6-5-9(15)10-12-8-4-2-1-3-7(8)11(16)13-10/h1-4,9,14-15H,5-6H2,(H,12,13,16)/t9-/m0/s1
InChIKeyIICVNDPXCALKHG-VIFPVBQESA-N
XLogP0.34
TPSA86.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-hydroxy-2-phenylethyl)-3H-quinazolin-4-one
CID 175537868
2-(dimethoxymethyl)-3H-quinazolin-4-one
CID 135453675
2-[(1R)-1-[methyl-[(1S)-1-phenylethyl]amino]ethyl]-3H-quinazolin-4-one
CID 136794259
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-methylpentanoate
CID 135784464
2-[(1R)-1-[ethyl(methyl)amino]ethyl]-3H-quinazolin-4-one
CID 136877593
2-[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]-3H-quinazolin-4-one
CID 137258168
2-(4-oxo-3H-quinazolin-2-yl)-3H-quinazolin-4-one
CID 135465251
2-[1-[(1-hydroxy-1-phenylpropan-2-yl)amino]ethyl]-3H-quinazolin-4-one
CID 137303959
2-[(1S)-1-[[(2R)-butan-2-yl]amino]ethyl]-3H-quinazolin-4-one
CID 135726942
2-[(1R)-1-(propan-2-ylamino)propyl]-3H-quinazolin-4-one
CID 135800866
N,N-dimethyl-2-[methyl-[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]amino]acetamide
CID 135729584
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-phenylacetate
CID 135840683

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1,3-dihydroxypropyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(1S)-1,3-dihydroxypropyl]-3H-quinazolin-4-one (CID 135404229) is 2-[(1S)-1,3-dihydroxypropyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(1S)-1,3-dihydroxypropyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(1S)-1,3-dihydroxypropyl]-3H-quinazolin-4-one is O=c1[nH]c([C@@H](O)CCO)nc2ccccc12.
What is the InChIKey of 2-[(1S)-1,3-dihydroxypropyl]-3H-quinazolin-4-one?
The InChIKey is IICVNDPXCALKHG-VIFPVBQESA-N. The full InChI is InChI=1S/C11H12N2O3/c14-6-5-9(15)10-12-8-4-2-1-3-7(8)11(16)13-10/h1-4,9,14-15H,5-6H2,(H,12,13,16)/t9-/m0/s1.
What are the key properties of 2-[(1S)-1,3-dihydroxypropyl]-3H-quinazolin-4-one?
2-[(1S)-1,3-dihydroxypropyl]-3H-quinazolin-4-one has a molecular weight of 220.23 g/mol, XLogP of 0.34, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1,3-dihydroxypropyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135404229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).