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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Related Compounds

3-butyl-5-chloro-2-(cyclopropylmethyl)quinazolin-4-one
CID 144977630
4-[2-[amino(cyclopropyl)methyl]-5-chloro-4-oxoquinazolin-3-yl]butanenitrile;3-[2-[amino(cyclopropyl)methyl]-5-chloro-4-oxoquinazolin-3-yl]propanenitrile
CID 118576464
[[5-chloro-3-(3-cyanopropyl)-4-oxoquinazolin-2-yl]-cyclopropylmethyl]carbamic acid
CID 118574010
3-(3-aminopropyl)-5-chloro-2-(cyclopropylmethyl)quinazolin-4-one;imidazo[2,1-f][1,2,4]triazin-4-amine
CID 144977715
2,4-diamino-6-[1-[5-chloro-3-(3-cyanopropyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118573804
5-chloro-2-ethyl-3-(pyrrolidin-2-ylmethyl)quinazolin-4-one
CID 144977733
3-(2-aminoethyl)-2,5-dichloroquinazolin-4-one
CID 117263724
5-chloro-2-ethyl-3-(piperidin-3-ylmethyl)quinazolin-4-one
CID 144977687
2-(1-aminoethyl)-5-chloro-3-(3-morpholin-4-ylpropyl)quinazolin-4-one
CID 118573634
5-[4-[1-(4-cyanobutyl)benzimidazole-2-carbonyl]piperidin-1-yl]pentanenitrile
CID 18946515
8-chloro-1-hydroxy-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one
CID 11276421
2-(2,5-dichloro-4-oxoquinazolin-3-yl)acetic acid
CID 117263802

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).