2-[3-[[(3S)-oxolan-3-yl]methoxy]propylamino]-3H-quinazolin-4-one

C16H21N3O3 — CID 136764296

IUPAC2-[3-[[(3S)-oxolan-3-yl]methoxy]propylamino]-3H-quinazolin-4-one
SMILESO=c1[nH]c(NCCCOC[C@H]2CCOC2)nc2ccccc12
InChIInChI=1S/C16H21N3O3/c20-15-13-4-1-2-5-14(13)18-16(19-15)17-7-3-8-21-10-12-6-9-22-11-12/h1-2,4-5,12H,3,6-11H2,(H2,17,18,19,20)/t12-/m1/s1
InChIKeyCGFVHCOIRKEOJL-GFCCVEGCSA-N
MW303.36 g/mol
LogP1.78
Rot. Bonds7

About 2-[3-[[(3S)-oxolan-3-yl]methoxy]propylamino]-3H-quinazolin-4-one

2-[3-[[(3S)-oxolan-3-yl]methoxy]propylamino]-3H-quinazolin-4-one (PubChem CID 136764296) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is 2-[3-[[(3S)-oxolan-3-yl]methoxy]propylamino]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[3-[[(3S)-oxolan-3-yl]methoxy]propylamino]-3H-quinazolin-4-one
PubChem CID136764296
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name2-[3-[[(3S)-oxolan-3-yl]methoxy]propylamino]-3H-quinazolin-4-one
SMILESO=c1[nH]c(NCCCOC[C@H]2CCOC2)nc2ccccc12
InChIInChI=1S/C16H21N3O3/c20-15-13-4-1-2-5-14(13)18-16(19-15)17-7-3-8-21-10-12-6-9-22-11-12/h1-2,4-5,12H,3,6-11H2,(H2,17,18,19,20)/t12-/m1/s1
InChIKeyCGFVHCOIRKEOJL-GFCCVEGCSA-N
XLogP1.78
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(2-hydroxycyclohexyl)propylamino]-3H-quinazolin-4-one
CID 137265029
2-(5-methoxypentylamino)-3H-quinazolin-4-one
CID 137264454
2-(2-morpholin-4-ylethylamino)-3H-quinazolin-4-one
CID 136779605
2-(4-propan-2-yloxybutylamino)-3H-quinazolin-4-one
CID 137257492
2-(propylamino)-3H-quinazolin-4-one
CID 135439661
6-fluoro-2-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]quinolin-4-amine
CID 133394297
2-[(4-hydroxyoxan-4-yl)methylamino]-3H-quinazolin-4-one
CID 137271007
5-[3-(oxolan-3-ylmethoxy)propylamino]pyrazine-2-carboxylic acid
CID 122053930
2-fluoro-N-[2-(oxolan-3-ylmethoxy)ethyl]aniline
CID 62585173
2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide
CID 111647999
2-[(3-hydroxy-3-phenylbutyl)amino]-3H-quinazolin-4-one
CID 137267444
2-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]-3H-quinazolin-4-one
CID 137264057

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(3S)-oxolan-3-yl]methoxy]propylamino]-3H-quinazolin-4-one?
The IUPAC name of 2-[3-[[(3S)-oxolan-3-yl]methoxy]propylamino]-3H-quinazolin-4-one (CID 136764296) is 2-[3-[[(3S)-oxolan-3-yl]methoxy]propylamino]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[3-[[(3S)-oxolan-3-yl]methoxy]propylamino]-3H-quinazolin-4-one?
The canonical SMILES for 2-[3-[[(3S)-oxolan-3-yl]methoxy]propylamino]-3H-quinazolin-4-one is O=c1[nH]c(NCCCOC[C@H]2CCOC2)nc2ccccc12.
What is the InChIKey of 2-[3-[[(3S)-oxolan-3-yl]methoxy]propylamino]-3H-quinazolin-4-one?
The InChIKey is CGFVHCOIRKEOJL-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H21N3O3/c20-15-13-4-1-2-5-14(13)18-16(19-15)17-7-3-8-21-10-12-6-9-22-11-12/h1-2,4-5,12H,3,6-11H2,(H2,17,18,19,20)/t12-/m1/s1.
What are the key properties of 2-[3-[[(3S)-oxolan-3-yl]methoxy]propylamino]-3H-quinazolin-4-one?
2-[3-[[(3S)-oxolan-3-yl]methoxy]propylamino]-3H-quinazolin-4-one has a molecular weight of 303.36 g/mol, XLogP of 1.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(3S)-oxolan-3-yl]methoxy]propylamino]-3H-quinazolin-4-one is sourced from PubChem (CID 136764296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).