(2R)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-3-[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-3-oxopropanenitrile

C20H20ClN3O2 — CID 137021679

IUPAC(2R)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-3-[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-3-oxopropanenitrile
SMILESCC(C)=C[C@@H]1[C@H](C(=O)[C@H](C#N)c2nc3cc(Cl)ccc3c(=O)[nH]2)C1(C)C
InChIInChI=1S/C20H20ClN3O2/c1-10(2)7-14-16(20(14,3)4)17(25)13(9-22)18-23-15-8-11(21)5-6-12(15)19(26)24-18/h5-8,13-14,16H,1-4H3,(H,23,24,26)/t13-,14+,16+/m0/s1
InChIKeyFETWSOLLTYUYNX-SQWLQELKSA-N
MW369.85 g/mol
LogP3.99
Rot. Bonds4

About (2R)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-3-[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-3-oxopropanenitrile

(2R)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-3-[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-3-oxopropanenitrile (PubChem CID 137021679) has the molecular formula C20H20ClN3O2 and a molecular weight of 369.85 g/mol. Its IUPAC name is (2R)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-3-[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-3-oxopropanenitrile.

Molecular Properties

Compound Name(2R)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-3-[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-3-oxopropanenitrile
PubChem CID137021679
Molecular FormulaC20H20ClN3O2
Molecular Weight369.85 g/mol
Exact Mass369.12
IUPAC Name(2R)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-3-[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-3-oxopropanenitrile
SMILESCC(C)=C[C@@H]1[C@H](C(=O)[C@H](C#N)c2nc3cc(Cl)ccc3c(=O)[nH]2)C1(C)C
InChIInChI=1S/C20H20ClN3O2/c1-10(2)7-14-16(20(14,3)4)17(25)13(9-22)18-23-15-8-11(21)5-6-12(15)19(26)24-18/h5-8,13-14,16H,1-4H3,(H,23,24,26)/t13-,14+,16+/m0/s1
InChIKeyFETWSOLLTYUYNX-SQWLQELKSA-N
XLogP3.99
TPSA86.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-3-[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-3-oxopropanenitrile with MolForge

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Launch Full Analysis

Related Compounds

2-(1H-benzimidazol-2-yl)-3-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-3-oxopropanenitrile
CID 71896666
(2R)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-3-[(1S,2R)-2-methylcyclopropyl]-3-oxopropanenitrile
CID 137021651
(2S)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-5,5-dicyclopropyl-3-oxopent-4-enenitrile
CID 136731478
(2R)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-3-(2-ethyl-1,3-oxazol-4-yl)-3-oxopropanenitrile
CID 136675153
(2R)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-oxopropanenitrile
CID 136783619
trans-(1S,3R)-N,2,2-trimethyl-3-(2-methylprop-1-enyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]cyclopropane-1-carboxamide
CID 135907141
7-chloro-2-[[(3-hydroxy-2,2-dimethylcyclobutyl)amino]methyl]-3H-quinazolin-4-one
CID 137001388
(2S)-3-(5-chloro-2-methylsulfonylpyrimidin-4-yl)-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-oxopropanenitrile
CID 135777907
6-chloro-2-[(1R)-1-hydroxyethyl]-3H-quinazolin-4-one
CID 137201177
[(1S)-1-(7-chloro-4-oxo-3H-quinazolin-2-yl)ethyl]-pentylazanium
CID 135622591
7-chloro-2-(dimethylamino)-3H-quinazolin-4-one
CID 137287755
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 135582956

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-3-[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-3-oxopropanenitrile?
The IUPAC name of (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) is (2R)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-3-[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-3-oxopropanenitrile.
What is the SMILES notation for (2R)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-3-[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-3-oxopropanenitrile?
The canonical SMILES for (2R)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-3-[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-3-oxopropanenitrile is CC(C)=C[C@@H]1[C@H](C(=O)[C@H](C#N)c2nc3cc(Cl)ccc3c(=O)[nH]2)C1(C)C.
What is the InChIKey of (2R)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-3-[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-3-oxopropanenitrile?
The InChIKey is FETWSOLLTYUYNX-SQWLQELKSA-N. The full InChI is InChI=1S/C20H20ClN3O2/c1-10(2)7-14-16(20(14,3)4)17(25)13(9-22)18-23-15-8-11(21)5-6-12(15)19(26)24-18/h5-8,13-14,16H,1-4H3,(H,23,24,26)/t13-,14+,16+/m0/s1.
What are the key properties of (2R)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-3-[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-3-oxopropanenitrile?
(2R)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-3-[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-3-oxopropanenitrile has a molecular weight of 369.85 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-3-[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-3-oxopropanenitrile is sourced from PubChem (CID 137021679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).