2-[6-(3-aminoprop-1-ynyl)-4-oxo-3H-quinazolin-2-yl]-3-(2,4-dichlorophenyl)-3-oxopropanenitrile

C20H12Cl2N4O2 — CID 137061638

IUPAC2-[6-(3-aminoprop-1-ynyl)-4-oxo-3H-quinazolin-2-yl]-3-(2,4-dichlorophenyl)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1ccc(Cl)cc1Cl)c1nc2ccc(C#CCN)cc2c(=O)[nH]1
InChIInChI=1S/C20H12Cl2N4O2/c21-12-4-5-13(16(22)9-12)18(27)15(10-24)19-25-17-6-3-11(2-1-7-23)8-14(17)20(28)26-19/h3-6,8-9,15H,7,23H2,(H,25,26,28)
InChIKeyXPHJRMJGCLQGBC-UHFFFAOYSA-N
MW411.25 g/mol
LogP3.03
Rot. Bonds3

About 2-[6-(3-aminoprop-1-ynyl)-4-oxo-3H-quinazolin-2-yl]-3-(2,4-dichlorophenyl)-3-oxopropanenitrile

2-[6-(3-aminoprop-1-ynyl)-4-oxo-3H-quinazolin-2-yl]-3-(2,4-dichlorophenyl)-3-oxopropanenitrile (PubChem CID 137061638) has the molecular formula C20H12Cl2N4O2 and a molecular weight of 411.25 g/mol. Its IUPAC name is 2-[6-(3-aminoprop-1-ynyl)-4-oxo-3H-quinazolin-2-yl]-3-(2,4-dichlorophenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-[6-(3-aminoprop-1-ynyl)-4-oxo-3H-quinazolin-2-yl]-3-(2,4-dichlorophenyl)-3-oxopropanenitrile
PubChem CID137061638
Molecular FormulaC20H12Cl2N4O2
Molecular Weight411.25 g/mol
Exact Mass410.03
IUPAC Name2-[6-(3-aminoprop-1-ynyl)-4-oxo-3H-quinazolin-2-yl]-3-(2,4-dichlorophenyl)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1ccc(Cl)cc1Cl)c1nc2ccc(C#CCN)cc2c(=O)[nH]1
InChIInChI=1S/C20H12Cl2N4O2/c21-12-4-5-13(16(22)9-12)18(27)15(10-24)19-25-17-6-3-11(2-1-7-23)8-14(17)20(28)26-19/h3-6,8-9,15H,7,23H2,(H,25,26,28)
InChIKeyXPHJRMJGCLQGBC-UHFFFAOYSA-N
XLogP3.03
TPSA112.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.25
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1H-benzimidazol-2-yl)-3-(2,4-dichlorophenyl)-3-oxopropanenitrile
CID 2729248
(2S)-3-(5-chloro-2-methylsulfonylpyrimidin-4-yl)-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-oxopropanenitrile
CID 135777907
3-[2-(4-benzylpiperidin-1-yl)-5-chloropyrimidin-4-yl]-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-oxopropanenitrile
CID 135460700
(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
3-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-2-(6-methyl-4-oxo-3H-quinazolin-2-yl)-3-oxopropanenitrile
CID 135498964
(2S)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-5,5-dicyclopropyl-3-oxopent-4-enenitrile
CID 136731478
S-[(3S)-3-cyano-3-(6-fluoro-4-oxo-3H-quinazolin-2-yl)-2-oxopropyl] ethanethioate
CID 136828893
6-chloro-2-[(1R)-1-hydroxyethyl]-3H-quinazolin-4-one
CID 137201177
(2R)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-3-[(1S,2R)-2-methylcyclopropyl]-3-oxopropanenitrile
CID 137021651
6-chloro-2-[4-(2-hydroxyethoxy)phenyl]-3H-quinazolin-4-one
CID 136703861
(2S)-2-(6-chloro-1H-benzimidazol-2-yl)-4,4,4-trifluoro-3-oxobutanenitrile
CID 6920730

Frequently Asked Questions

What is the IUPAC name of 2-[6-(3-aminoprop-1-ynyl)-4-oxo-3H-quinazolin-2-yl]-3-(2,4-dichlorophenyl)-3-oxopropanenitrile?
The IUPAC name of 2-[6-(3-aminoprop-1-ynyl)-4-oxo-3H-quinazolin-2-yl]-3-(2,4-dichlorophenyl)-3-oxopropanenitrile (CID 137061638) is 2-[6-(3-aminoprop-1-ynyl)-4-oxo-3H-quinazolin-2-yl]-3-(2,4-dichlorophenyl)-3-oxopropanenitrile.
What is the SMILES notation for 2-[6-(3-aminoprop-1-ynyl)-4-oxo-3H-quinazolin-2-yl]-3-(2,4-dichlorophenyl)-3-oxopropanenitrile?
The canonical SMILES for 2-[6-(3-aminoprop-1-ynyl)-4-oxo-3H-quinazolin-2-yl]-3-(2,4-dichlorophenyl)-3-oxopropanenitrile is N#CC(C(=O)c1ccc(Cl)cc1Cl)c1nc2ccc(C#CCN)cc2c(=O)[nH]1.
What is the InChIKey of 2-[6-(3-aminoprop-1-ynyl)-4-oxo-3H-quinazolin-2-yl]-3-(2,4-dichlorophenyl)-3-oxopropanenitrile?
The InChIKey is XPHJRMJGCLQGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl2N4O2/c21-12-4-5-13(16(22)9-12)18(27)15(10-24)19-25-17-6-3-11(2-1-7-23)8-14(17)20(28)26-19/h3-6,8-9,15H,7,23H2,(H,25,26,28).
What are the key properties of 2-[6-(3-aminoprop-1-ynyl)-4-oxo-3H-quinazolin-2-yl]-3-(2,4-dichlorophenyl)-3-oxopropanenitrile?
2-[6-(3-aminoprop-1-ynyl)-4-oxo-3H-quinazolin-2-yl]-3-(2,4-dichlorophenyl)-3-oxopropanenitrile has a molecular weight of 411.25 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3-aminoprop-1-ynyl)-4-oxo-3H-quinazolin-2-yl]-3-(2,4-dichlorophenyl)-3-oxopropanenitrile is sourced from PubChem (CID 137061638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).