3-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]propanenitrile

C14H15ClN4O — CID 167913239

IUPAC3-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]propanenitrile
SMILESCCN(CCC#N)Cc1nc2cc(Cl)ccc2c(=O)[nH]1
InChIInChI=1S/C14H15ClN4O/c1-2-19(7-3-6-16)9-13-17-12-8-10(15)4-5-11(12)14(20)18-13/h4-5,8H,2-3,7,9H2,1H3,(H,17,18,20)
InChIKeyXYZXRQJMRPDWJM-UHFFFAOYSA-N
MW290.75 g/mol
LogP2.31
Rot. Bonds5

About 3-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]propanenitrile

3-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]propanenitrile (PubChem CID 167913239) has the molecular formula C14H15ClN4O and a molecular weight of 290.75 g/mol. Its IUPAC name is 3-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]propanenitrile.

Molecular Properties

Compound Name3-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]propanenitrile
PubChem CID167913239
Molecular FormulaC14H15ClN4O
Molecular Weight290.75 g/mol
Exact Mass290.09
IUPAC Name3-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]propanenitrile
SMILESCCN(CCC#N)Cc1nc2cc(Cl)ccc2c(=O)[nH]1
InChIInChI=1S/C14H15ClN4O/c1-2-19(7-3-6-16)9-13-17-12-8-10(15)4-5-11(12)14(20)18-13/h4-5,8H,2-3,7,9H2,1H3,(H,17,18,20)
InChIKeyXYZXRQJMRPDWJM-UHFFFAOYSA-N
XLogP2.31
TPSA72.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.75
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-chloro-2-[[ethyl(quinolin-8-ylmethyl)amino]methyl]-3H-quinazolin-4-one
CID 135875268
2-[[(2-amino-1,3-thiazol-5-yl)methyl-propylamino]methyl]-7-chloro-3H-quinazolin-4-one
CID 137032379
2-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]-N-[(4-fluorophenyl)methyl]acetamide
CID 135512409
1-[[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 135886996
2-[[(3-benzhydryloxy-2-hydroxypropyl)-ethylamino]methyl]-7-chloro-3H-quinazolin-4-one
CID 135670630
2-(2-aminopropyl)-7-chloro-3H-quinazolin-4-one
CID 136917917
2-[[[(2S)-3-(4-bromophenoxy)-2-hydroxypropyl]-propylamino]methyl]-7-chloro-3H-quinazolin-4-one
CID 135879073
(2S)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-2-(4-chlorophenoxy)-N-ethylpropanamide
CID 135941956
2-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 135550205
N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-2-(methylamino)-N-propylacetamide;hydrochloride
CID 137131264
(E)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3-(4-chlorophenyl)-N-ethylprop-2-enamide
CID 136869743
N-(1,3-benzodioxol-5-ylmethyl)-2-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]acetamide
CID 135887519

Frequently Asked Questions

What is the IUPAC name of 3-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]propanenitrile?
The IUPAC name of 3-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]propanenitrile (CID 167913239) is 3-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]propanenitrile.
What is the SMILES notation for 3-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]propanenitrile?
The canonical SMILES for 3-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]propanenitrile is CCN(CCC#N)Cc1nc2cc(Cl)ccc2c(=O)[nH]1.
What is the InChIKey of 3-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]propanenitrile?
The InChIKey is XYZXRQJMRPDWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4O/c1-2-19(7-3-6-16)9-13-17-12-8-10(15)4-5-11(12)14(20)18-13/h4-5,8H,2-3,7,9H2,1H3,(H,17,18,20).
What are the key properties of 3-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]propanenitrile?
3-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]propanenitrile has a molecular weight of 290.75 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]propanenitrile is sourced from PubChem (CID 167913239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).