5-[5-chloro-2-(cyclopropylmethyl)-4-oxoquinazolin-3-yl]pentanenitrile

C17H18ClN3O — CID 144977672

IUPAC5-[5-chloro-2-(cyclopropylmethyl)-4-oxoquinazolin-3-yl]pentanenitrile
SMILESN#CCCCCn1c(CC2CC2)nc2cccc(Cl)c2c1=O
InChIInChI=1S/C17H18ClN3O/c18-13-5-4-6-14-16(13)17(22)21(10-3-1-2-9-19)15(20-14)11-12-7-8-12/h4-6,12H,1-3,7-8,10-11H2
InChIKeyZJRZZEQDWZQING-UHFFFAOYSA-N
MW315.80 g/mol
LogP3.70
Rot. Bonds6

About 5-[5-chloro-2-(cyclopropylmethyl)-4-oxoquinazolin-3-yl]pentanenitrile

5-[5-chloro-2-(cyclopropylmethyl)-4-oxoquinazolin-3-yl]pentanenitrile (PubChem CID 144977672) has the molecular formula C17H18ClN3O and a molecular weight of 315.80 g/mol. Its IUPAC name is 5-[5-chloro-2-(cyclopropylmethyl)-4-oxoquinazolin-3-yl]pentanenitrile.

Molecular Properties

Compound Name5-[5-chloro-2-(cyclopropylmethyl)-4-oxoquinazolin-3-yl]pentanenitrile
PubChem CID144977672
Molecular FormulaC17H18ClN3O
Molecular Weight315.80 g/mol
Exact Mass315.11
IUPAC Name5-[5-chloro-2-(cyclopropylmethyl)-4-oxoquinazolin-3-yl]pentanenitrile
SMILESN#CCCCCn1c(CC2CC2)nc2cccc(Cl)c2c1=O
InChIInChI=1S/C17H18ClN3O/c18-13-5-4-6-14-16(13)17(22)21(10-3-1-2-9-19)15(20-14)11-12-7-8-12/h4-6,12H,1-3,7-8,10-11H2
InChIKeyZJRZZEQDWZQING-UHFFFAOYSA-N
XLogP3.70
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 53.70
H-Bond Donors ≤ 50
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 5-[5-chloro-2-(cyclopropylmethyl)-4-oxoquinazolin-3-yl]pentanenitrile?
The IUPAC name of 5-[5-chloro-2-(cyclopropylmethyl)-4-oxoquinazolin-3-yl]pentanenitrile (CID 144977672) is 5-[5-chloro-2-(cyclopropylmethyl)-4-oxoquinazolin-3-yl]pentanenitrile.
What is the SMILES notation for 5-[5-chloro-2-(cyclopropylmethyl)-4-oxoquinazolin-3-yl]pentanenitrile?
The canonical SMILES for 5-[5-chloro-2-(cyclopropylmethyl)-4-oxoquinazolin-3-yl]pentanenitrile is N#CCCCCn1c(CC2CC2)nc2cccc(Cl)c2c1=O.
What is the InChIKey of 5-[5-chloro-2-(cyclopropylmethyl)-4-oxoquinazolin-3-yl]pentanenitrile?
The InChIKey is ZJRZZEQDWZQING-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O/c18-13-5-4-6-14-16(13)17(22)21(10-3-1-2-9-19)15(20-14)11-12-7-8-12/h4-6,12H,1-3,7-8,10-11H2.
What are the key properties of 5-[5-chloro-2-(cyclopropylmethyl)-4-oxoquinazolin-3-yl]pentanenitrile?
5-[5-chloro-2-(cyclopropylmethyl)-4-oxoquinazolin-3-yl]pentanenitrile has a molecular weight of 315.80 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-chloro-2-(cyclopropylmethyl)-4-oxoquinazolin-3-yl]pentanenitrile is sourced from PubChem (CID 144977672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).