[(1S)-1-(7-chloro-4-oxo-3H-quinazolin-2-yl)ethyl]-pentylazanium

C15H21ClN3O+ — CID 135622591

IUPAC[(1S)-1-(7-chloro-4-oxo-3H-quinazolin-2-yl)ethyl]-pentylazanium
SMILESCCCCC[NH2+][C@@H](C)c1nc2cc(Cl)ccc2c(=O)[nH]1
InChIInChI=1S/C15H20ClN3O/c1-3-4-5-8-17-10(2)14-18-13-9-11(16)6-7-12(13)15(20)19-14/h6-7,9-10,17H,3-5,8H2,1-2H3,(H,18,19,20)/p+1/t10-/m0/s1
InChIKeyKKPCKMAJBWEVCQ-JTQLQIEISA-O
MW294.81 g/mol
LogP2.39
Rot. Bonds6

About [(1S)-1-(7-chloro-4-oxo-3H-quinazolin-2-yl)ethyl]-pentylazanium

[(1S)-1-(7-chloro-4-oxo-3H-quinazolin-2-yl)ethyl]-pentylazanium (PubChem CID 135622591) has the molecular formula C15H21ClN3O+ and a molecular weight of 294.81 g/mol. Its IUPAC name is [(1S)-1-(7-chloro-4-oxo-3H-quinazolin-2-yl)ethyl]-pentylazanium.

Molecular Properties

Compound Name[(1S)-1-(7-chloro-4-oxo-3H-quinazolin-2-yl)ethyl]-pentylazanium
PubChem CID135622591
Molecular FormulaC15H21ClN3O+
Molecular Weight294.81 g/mol
Exact Mass294.14
IUPAC Name[(1S)-1-(7-chloro-4-oxo-3H-quinazolin-2-yl)ethyl]-pentylazanium
SMILESCCCCC[NH2+][C@@H](C)c1nc2cc(Cl)ccc2c(=O)[nH]1
InChIInChI=1S/C15H20ClN3O/c1-3-4-5-8-17-10(2)14-18-13-9-11(16)6-7-12(13)15(20)19-14/h6-7,9-10,17H,3-5,8H2,1-2H3,(H,18,19,20)/p+1/t10-/m0/s1
InChIKeyKKPCKMAJBWEVCQ-JTQLQIEISA-O
XLogP2.39
TPSA62.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.81
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(7-chloro-4-oxo-3H-quinazolin-2-yl)ethyl]-N-hexyl-4-methoxybenzenesulfonamide
CID 135410755
2-(2-aminopropyl)-7-chloro-3H-quinazolin-4-one
CID 136917917
7-chloro-2-undecyl-3,1-benzoxazin-4-one
CID 606775
7-chloro-2-[1-(furan-2-ylmethylamino)ethyl]-3H-quinazolin-4-one
CID 135526716
6-chloro-2-[(1R)-1-hydroxyethyl]-3H-quinazolin-4-one
CID 137201177
7-chloro-2-(dimethylamino)-3H-quinazolin-4-one
CID 137287755
(2R)-2-[(7-chloro-4-oxo-3H-quinazolin-2-yl)sulfanyl]-N-propylpropanamide
CID 136706835
7-chloro-2-[(4-ethylpyridin-1-ium-1-yl)methyl]-3H-quinazolin-4-one
CID 135677170
7-bromo-2-(1-fluoropentyl)-3H-quinazolin-4-one
CID 137298042
7-chloro-2-[(1-ethylsulfanylpropan-2-ylamino)methyl]-3H-quinazolin-4-one
CID 136954266
4,7-dichloro-2-heptan-2-ylquinoline
CID 102202973
7-chloro-2-[[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]methyl]-3H-quinazolin-4-one
CID 135751440

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(7-chloro-4-oxo-3H-quinazolin-2-yl)ethyl]-pentylazanium?
The IUPAC name of [(1S)-1-(7-chloro-4-oxo-3H-quinazolin-2-yl)ethyl]-pentylazanium (CID 135622591) is [(1S)-1-(7-chloro-4-oxo-3H-quinazolin-2-yl)ethyl]-pentylazanium.
What is the SMILES notation for [(1S)-1-(7-chloro-4-oxo-3H-quinazolin-2-yl)ethyl]-pentylazanium?
The canonical SMILES for [(1S)-1-(7-chloro-4-oxo-3H-quinazolin-2-yl)ethyl]-pentylazanium is CCCCC[NH2+][C@@H](C)c1nc2cc(Cl)ccc2c(=O)[nH]1.
What is the InChIKey of [(1S)-1-(7-chloro-4-oxo-3H-quinazolin-2-yl)ethyl]-pentylazanium?
The InChIKey is KKPCKMAJBWEVCQ-JTQLQIEISA-O. The full InChI is InChI=1S/C15H20ClN3O/c1-3-4-5-8-17-10(2)14-18-13-9-11(16)6-7-12(13)15(20)19-14/h6-7,9-10,17H,3-5,8H2,1-2H3,(H,18,19,20)/p+1/t10-/m0/s1.
What are the key properties of [(1S)-1-(7-chloro-4-oxo-3H-quinazolin-2-yl)ethyl]-pentylazanium?
[(1S)-1-(7-chloro-4-oxo-3H-quinazolin-2-yl)ethyl]-pentylazanium has a molecular weight of 294.81 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(7-chloro-4-oxo-3H-quinazolin-2-yl)ethyl]-pentylazanium is sourced from PubChem (CID 135622591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).