3-[(1R)-1-[(6-methylquinazolin-4-yl)amino]ethyl]benzonitrile

C18H16N4 — CID 99812363

IUPAC3-[(1R)-1-[(6-methylquinazolin-4-yl)amino]ethyl]benzonitrile
SMILESCc1ccc2ncnc(N[C@H](C)c3cccc(C#N)c3)c2c1
InChIInChI=1S/C18H16N4/c1-12-6-7-17-16(8-12)18(21-11-20-17)22-13(2)15-5-3-4-14(9-15)10-19/h3-9,11,13H,1-2H3,(H,20,21,22)/t13-/m1/s1
InChIKeyTVEQKGVYRYUUIS-CYBMUJFWSA-N
MW288.35 g/mol
LogP3.98
Rot. Bonds3

About 3-[(1R)-1-[(6-methylquinazolin-4-yl)amino]ethyl]benzonitrile

3-[(1R)-1-[(6-methylquinazolin-4-yl)amino]ethyl]benzonitrile (PubChem CID 99812363) has the molecular formula C18H16N4 and a molecular weight of 288.35 g/mol. Its IUPAC name is 3-[(1R)-1-[(6-methylquinazolin-4-yl)amino]ethyl]benzonitrile.

Molecular Properties

Compound Name3-[(1R)-1-[(6-methylquinazolin-4-yl)amino]ethyl]benzonitrile
PubChem CID99812363
Molecular FormulaC18H16N4
Molecular Weight288.35 g/mol
Exact Mass288.14
IUPAC Name3-[(1R)-1-[(6-methylquinazolin-4-yl)amino]ethyl]benzonitrile
SMILESCc1ccc2ncnc(N[C@H](C)c3cccc(C#N)c3)c2c1
InChIInChI=1S/C18H16N4/c1-12-6-7-17-16(8-12)18(21-11-20-17)22-13(2)15-5-3-4-14(9-15)10-19/h3-9,11,13H,1-2H3,(H,20,21,22)/t13-/m1/s1
InChIKeyTVEQKGVYRYUUIS-CYBMUJFWSA-N
XLogP3.98
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(1R)-1-[(6-fluoroquinazolin-4-yl)amino]ethyl]benzonitrile
CID 99812367
3-[(1S)-1-[(6,7-difluoroquinazolin-4-yl)amino]ethyl]benzonitrile
CID 99812358
3-[1-[[(1S)-1-(3-methylphenyl)ethyl]amino]ethyl]benzonitrile
CID 81364071
6-[1-(3-cyanophenyl)ethylamino]pyridine-3-carbonitrile
CID 133333165
3-[1-(2,4,6-trimethylanilino)ethyl]benzonitrile
CID 60924468
3-(6-methylquinazolin-4-yl)sulfanylbenzonitrile
CID 133430096
3-[1-(3-cyanoanilino)ethyl]benzonitrile
CID 43762552
(2S)-2-[(6-methylquinazolin-4-yl)amino]propan-1-ol
CID 133428082
N-[1-(3-chlorophenyl)ethyl]-2,6-dimethylquinazolin-4-amine
CID 135336392
3-[1-(pyrido[2,3-b]pyrazin-6-ylamino)ethyl]benzonitrile
CID 133333103
3-fluoro-4-[[(6-methylquinazolin-4-yl)amino]methyl]benzonitrile
CID 99814684
3-[1-(cyanomethylamino)ethyl]benzonitrile
CID 130736059

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-[(6-methylquinazolin-4-yl)amino]ethyl]benzonitrile?
The IUPAC name of 3-[(1R)-1-[(6-methylquinazolin-4-yl)amino]ethyl]benzonitrile (CID 99812363) is 3-[(1R)-1-[(6-methylquinazolin-4-yl)amino]ethyl]benzonitrile.
What is the SMILES notation for 3-[(1R)-1-[(6-methylquinazolin-4-yl)amino]ethyl]benzonitrile?
The canonical SMILES for 3-[(1R)-1-[(6-methylquinazolin-4-yl)amino]ethyl]benzonitrile is Cc1ccc2ncnc(N[C@H](C)c3cccc(C#N)c3)c2c1.
What is the InChIKey of 3-[(1R)-1-[(6-methylquinazolin-4-yl)amino]ethyl]benzonitrile?
The InChIKey is TVEQKGVYRYUUIS-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H16N4/c1-12-6-7-17-16(8-12)18(21-11-20-17)22-13(2)15-5-3-4-14(9-15)10-19/h3-9,11,13H,1-2H3,(H,20,21,22)/t13-/m1/s1.
What are the key properties of 3-[(1R)-1-[(6-methylquinazolin-4-yl)amino]ethyl]benzonitrile?
3-[(1R)-1-[(6-methylquinazolin-4-yl)amino]ethyl]benzonitrile has a molecular weight of 288.35 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-[(6-methylquinazolin-4-yl)amino]ethyl]benzonitrile is sourced from PubChem (CID 99812363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).