(2S)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-5,5-dicyclopropyl-3-oxopent-4-enenitrile

C19H16ClN3O2 — CID 136731478

IUPAC(2S)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-5,5-dicyclopropyl-3-oxopent-4-enenitrile
SMILESN#C[C@H](C(=O)C=C(C1CC1)C1CC1)c1nc2cc(Cl)ccc2c(=O)[nH]1
InChIInChI=1S/C19H16ClN3O2/c20-12-5-6-13-16(7-12)22-18(23-19(13)25)15(9-21)17(24)8-14(10-1-2-10)11-3-4-11/h5-8,10-11,15H,1-4H2,(H,22,23,25)/t15-/m1/s1
InChIKeyNTOITQXUZABSNB-OAHLLOKOSA-N
MW353.81 g/mol
LogP3.50
Rot. Bonds5

About (2S)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-5,5-dicyclopropyl-3-oxopent-4-enenitrile

(2S)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-5,5-dicyclopropyl-3-oxopent-4-enenitrile (PubChem CID 136731478) has the molecular formula C19H16ClN3O2 and a molecular weight of 353.81 g/mol. Its IUPAC name is (2S)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-5,5-dicyclopropyl-3-oxopent-4-enenitrile.

Molecular Properties

Compound Name(2S)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-5,5-dicyclopropyl-3-oxopent-4-enenitrile
PubChem CID136731478
Molecular FormulaC19H16ClN3O2
Molecular Weight353.81 g/mol
Exact Mass353.09
IUPAC Name(2S)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-5,5-dicyclopropyl-3-oxopent-4-enenitrile
SMILESN#C[C@H](C(=O)C=C(C1CC1)C1CC1)c1nc2cc(Cl)ccc2c(=O)[nH]1
InChIInChI=1S/C19H16ClN3O2/c20-12-5-6-13-16(7-12)22-18(23-19(13)25)15(9-21)17(24)8-14(10-1-2-10)11-3-4-11/h5-8,10-11,15H,1-4H2,(H,22,23,25)/t15-/m1/s1
InChIKeyNTOITQXUZABSNB-OAHLLOKOSA-N
XLogP3.50
TPSA86.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.81
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-3-[(1S,2R)-2-methylcyclopropyl]-3-oxopropanenitrile
CID 137021651
(2R)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-3-[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-3-oxopropanenitrile
CID 137021679
(2R)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-oxopropanenitrile
CID 136783619
(2R)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-3-(2-ethyl-1,3-oxazol-4-yl)-3-oxopropanenitrile
CID 136675153
3-[2-(4-benzylpiperidin-1-yl)-5-chloropyrimidin-4-yl]-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-oxopropanenitrile
CID 135460700
(Z)-2-(5-chloro-1,3-benzothiazol-2-yl)-5-cyclopropyl-3-oxohex-4-enenitrile
CID 56796751
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3,3-dicyclopropylprop-2-enoate
CID 136680676
(2S)-3-(5-chloro-2-methylsulfonylpyrimidin-4-yl)-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-oxopropanenitrile
CID 135777907
(2S)-2-(6-chloro-1H-benzimidazol-2-yl)-4,4,4-trifluoro-3-oxobutanenitrile
CID 6920730
2-[6-(3-aminoprop-1-ynyl)-4-oxo-3H-quinazolin-2-yl]-3-(2,4-dichlorophenyl)-3-oxopropanenitrile
CID 137061638
6-chloro-2-[(1R)-1-hydroxyethyl]-3H-quinazolin-4-one
CID 137201177
(Z)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-3-(5-chlorothiophen-2-yl)prop-2-enenitrile
CID 137269797

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-5,5-dicyclopropyl-3-oxopent-4-enenitrile?
The IUPAC name of (2S)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-5,5-dicyclopropyl-3-oxopent-4-enenitrile (CID 136731478) is (2S)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-5,5-dicyclopropyl-3-oxopent-4-enenitrile.
What is the SMILES notation for (2S)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-5,5-dicyclopropyl-3-oxopent-4-enenitrile?
The canonical SMILES for (2S)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-5,5-dicyclopropyl-3-oxopent-4-enenitrile is N#C[C@H](C(=O)C=C(C1CC1)C1CC1)c1nc2cc(Cl)ccc2c(=O)[nH]1.
What is the InChIKey of (2S)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-5,5-dicyclopropyl-3-oxopent-4-enenitrile?
The InChIKey is NTOITQXUZABSNB-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H16ClN3O2/c20-12-5-6-13-16(7-12)22-18(23-19(13)25)15(9-21)17(24)8-14(10-1-2-10)11-3-4-11/h5-8,10-11,15H,1-4H2,(H,22,23,25)/t15-/m1/s1.
What are the key properties of (2S)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-5,5-dicyclopropyl-3-oxopent-4-enenitrile?
(2S)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-5,5-dicyclopropyl-3-oxopent-4-enenitrile has a molecular weight of 353.81 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-5,5-dicyclopropyl-3-oxopent-4-enenitrile is sourced from PubChem (CID 136731478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).