2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3H-quinazolin-4-one

C17H17N3O3 — CID 136748011

IUPAC2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3H-quinazolin-4-one
SMILESO=c1[nH]c(NC[C@H](O)COc2ccccc2)nc2ccccc12
InChIInChI=1S/C17H17N3O3/c21-12(11-23-13-6-2-1-3-7-13)10-18-17-19-15-9-5-4-8-14(15)16(22)20-17/h1-9,12,21H,10-11H2,(H2,18,19,20,22)/t12-/m0/s1
InChIKeyXXUWZXODQFWAPK-LBPRGKRZSA-N
MW311.34 g/mol
LogP1.77
Rot. Bonds6

About 2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3H-quinazolin-4-one

2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3H-quinazolin-4-one (PubChem CID 136748011) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is 2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3H-quinazolin-4-one
PubChem CID136748011
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Name2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3H-quinazolin-4-one
SMILESO=c1[nH]c(NC[C@H](O)COc2ccccc2)nc2ccccc12
InChIInChI=1S/C17H17N3O3/c21-12(11-23-13-6-2-1-3-7-13)10-18-17-19-15-9-5-4-8-14(15)16(22)20-17/h1-9,12,21H,10-11H2,(H2,18,19,20,22)/t12-/m0/s1
InChIKeyXXUWZXODQFWAPK-LBPRGKRZSA-N
XLogP1.77
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]-3H-quinazolin-4-one
CID 137258168
2-(propylamino)-3H-quinazolin-4-one
CID 135439661
1-tert-butyl-6-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137258216
2-[2-(2-methylphenoxy)butylamino]-3H-quinazolin-4-one
CID 137269880
2-[[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3H-quinazolin-4-one
CID 136747967
(2R)-1-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-phenoxypropan-2-ol
CID 7037801
2-[[[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]-methylamino]methyl]-3H-quinazolin-4-one
CID 135952256
N,N-dimethyl-2-[(4-oxo-3H-quinazolin-2-yl)amino]acetamide
CID 137264056
2-[[5-(difluoromethoxy)-2-pyridinyl]methylamino]-3H-quinazolin-4-one
CID 137262894
2-[[4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3H-quinazolin-4-one
CID 137266124
2-[(3-hydroxy-3-phenylbutyl)amino]-3H-quinazolin-4-one
CID 137267444
2-(4-propan-2-yloxybutylamino)-3H-quinazolin-4-one
CID 137257492

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3H-quinazolin-4-one?
The IUPAC name of 2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3H-quinazolin-4-one (CID 136748011) is 2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3H-quinazolin-4-one?
The canonical SMILES for 2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3H-quinazolin-4-one is O=c1[nH]c(NC[C@H](O)COc2ccccc2)nc2ccccc12.
What is the InChIKey of 2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3H-quinazolin-4-one?
The InChIKey is XXUWZXODQFWAPK-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H17N3O3/c21-12(11-23-13-6-2-1-3-7-13)10-18-17-19-15-9-5-4-8-14(15)16(22)20-17/h1-9,12,21H,10-11H2,(H2,18,19,20,22)/t12-/m0/s1.
What are the key properties of 2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3H-quinazolin-4-one?
2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3H-quinazolin-4-one has a molecular weight of 311.34 g/mol, XLogP of 1.77, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3H-quinazolin-4-one is sourced from PubChem (CID 136748011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).