4-[3-[(2S)-1-methyl-4-oxo-2,3-dihydroquinazolin-2-yl]phenoxy]butanenitrile

C19H19N3O2 — CID 95157872

IUPAC4-[3-[(2S)-1-methyl-4-oxo-2,3-dihydroquinazolin-2-yl]phenoxy]butanenitrile
SMILESCN1c2ccccc2C(=O)N[C@@H]1c1cccc(OCCCC#N)c1
InChIInChI=1S/C19H19N3O2/c1-22-17-10-3-2-9-16(17)19(23)21-18(22)14-7-6-8-15(13-14)24-12-5-4-11-20/h2-3,6-10,13,18H,4-5,12H2,1H3,(H,21,23)/t18-/m0/s1
InChIKeySSZIUNRCIOMNAW-SFHVURJKSA-N
MW321.38 g/mol
LogP3.25
Rot. Bonds5

About 4-[3-[(2S)-1-methyl-4-oxo-2,3-dihydroquinazolin-2-yl]phenoxy]butanenitrile

4-[3-[(2S)-1-methyl-4-oxo-2,3-dihydroquinazolin-2-yl]phenoxy]butanenitrile (PubChem CID 95157872) has the molecular formula C19H19N3O2 and a molecular weight of 321.38 g/mol. Its IUPAC name is 4-[3-[(2S)-1-methyl-4-oxo-2,3-dihydroquinazolin-2-yl]phenoxy]butanenitrile.

Molecular Properties

Compound Name4-[3-[(2S)-1-methyl-4-oxo-2,3-dihydroquinazolin-2-yl]phenoxy]butanenitrile
PubChem CID95157872
Molecular FormulaC19H19N3O2
Molecular Weight321.38 g/mol
Exact Mass321.15
IUPAC Name4-[3-[(2S)-1-methyl-4-oxo-2,3-dihydroquinazolin-2-yl]phenoxy]butanenitrile
SMILESCN1c2ccccc2C(=O)N[C@@H]1c1cccc(OCCCC#N)c1
InChIInChI=1S/C19H19N3O2/c1-22-17-10-3-2-9-16(17)19(23)21-18(22)14-7-6-8-15(13-14)24-12-5-4-11-20/h2-3,6-10,13,18H,4-5,12H2,1H3,(H,21,23)/t18-/m0/s1
InChIKeySSZIUNRCIOMNAW-SFHVURJKSA-N
XLogP3.25
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2S)-1-methyl-4-oxo-2,3-dihydroquinazolin-2-yl]phenoxy]butanenitrile?
The IUPAC name of 4-[3-[(2S)-1-methyl-4-oxo-2,3-dihydroquinazolin-2-yl]phenoxy]butanenitrile (CID 95157872) is 4-[3-[(2S)-1-methyl-4-oxo-2,3-dihydroquinazolin-2-yl]phenoxy]butanenitrile.
What is the SMILES notation for 4-[3-[(2S)-1-methyl-4-oxo-2,3-dihydroquinazolin-2-yl]phenoxy]butanenitrile?
The canonical SMILES for 4-[3-[(2S)-1-methyl-4-oxo-2,3-dihydroquinazolin-2-yl]phenoxy]butanenitrile is CN1c2ccccc2C(=O)N[C@@H]1c1cccc(OCCCC#N)c1.
What is the InChIKey of 4-[3-[(2S)-1-methyl-4-oxo-2,3-dihydroquinazolin-2-yl]phenoxy]butanenitrile?
The InChIKey is SSZIUNRCIOMNAW-SFHVURJKSA-N. The full InChI is InChI=1S/C19H19N3O2/c1-22-17-10-3-2-9-16(17)19(23)21-18(22)14-7-6-8-15(13-14)24-12-5-4-11-20/h2-3,6-10,13,18H,4-5,12H2,1H3,(H,21,23)/t18-/m0/s1.
What are the key properties of 4-[3-[(2S)-1-methyl-4-oxo-2,3-dihydroquinazolin-2-yl]phenoxy]butanenitrile?
4-[3-[(2S)-1-methyl-4-oxo-2,3-dihydroquinazolin-2-yl]phenoxy]butanenitrile has a molecular weight of 321.38 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2S)-1-methyl-4-oxo-2,3-dihydroquinazolin-2-yl]phenoxy]butanenitrile is sourced from PubChem (CID 95157872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).