3-fluoro-4-[[(6-methylquinazolin-4-yl)amino]methyl]benzonitrile

C17H13FN4 — CID 99814684

IUPAC3-fluoro-4-[[(6-methylquinazolin-4-yl)amino]methyl]benzonitrile
SMILESCc1ccc2ncnc(NCc3ccc(C#N)cc3F)c2c1
InChIInChI=1S/C17H13FN4/c1-11-2-5-16-14(6-11)17(22-10-21-16)20-9-13-4-3-12(8-19)7-15(13)18/h2-7,10H,9H2,1H3,(H,20,21,22)
InChIKeyUTOZLYSHIMLXBC-UHFFFAOYSA-N
MW292.32 g/mol
LogP3.56
Rot. Bonds3

About 3-fluoro-4-[[(6-methylquinazolin-4-yl)amino]methyl]benzonitrile

3-fluoro-4-[[(6-methylquinazolin-4-yl)amino]methyl]benzonitrile (PubChem CID 99814684) has the molecular formula C17H13FN4 and a molecular weight of 292.32 g/mol. Its IUPAC name is 3-fluoro-4-[[(6-methylquinazolin-4-yl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[[(6-methylquinazolin-4-yl)amino]methyl]benzonitrile
PubChem CID99814684
Molecular FormulaC17H13FN4
Molecular Weight292.32 g/mol
Exact Mass292.11
IUPAC Name3-fluoro-4-[[(6-methylquinazolin-4-yl)amino]methyl]benzonitrile
SMILESCc1ccc2ncnc(NCc3ccc(C#N)cc3F)c2c1
InChIInChI=1S/C17H13FN4/c1-11-2-5-16-14(6-11)17(22-10-21-16)20-9-13-4-3-12(8-19)7-15(13)18/h2-7,10H,9H2,1H3,(H,20,21,22)
InChIKeyUTOZLYSHIMLXBC-UHFFFAOYSA-N
XLogP3.56
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-3-[(quinazolin-4-ylamino)methyl]benzonitrile
CID 91643499
3-fluoro-4-[[(5-methyl-2-pyridinyl)amino]methyl]benzonitrile
CID 63359185
4-[[(3,6-dimethylpyrazin-2-yl)amino]methyl]-3-fluorobenzonitrile
CID 65418398
4-[(2-chloro-5-methylanilino)methyl]-3-fluorobenzonitrile
CID 103768039
4-(2-methylpropylamino)quinazoline-6-carbonitrile
CID 56942486
4-[[4-(trifluoromethyl)phenyl]methylamino]quinazoline-6-carbonitrile
CID 71538885
3-fluoro-4-[(3-fluoro-5-methylanilino)methyl]benzonitrile
CID 79054750
4-[(2,6-dibromo-4-methylanilino)methyl]-3-fluorobenzonitrile
CID 28991488
N-[2-(2,6-difluorophenyl)ethyl]-6-methylquinazolin-4-amine
CID 112843885
3-[(1R)-1-[(6-methylquinazolin-4-yl)amino]ethyl]benzonitrile
CID 99812363
6-methyl-N-(2-methyl-2-methylsulfanylpropyl)quinazolin-4-amine
CID 133327399
4-N-[(2-fluorophenyl)methyl]quinazoline-4,6-diamine
CID 64590253

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[(6-methylquinazolin-4-yl)amino]methyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[[(6-methylquinazolin-4-yl)amino]methyl]benzonitrile (CID 99814684) is 3-fluoro-4-[[(6-methylquinazolin-4-yl)amino]methyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[[(6-methylquinazolin-4-yl)amino]methyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[[(6-methylquinazolin-4-yl)amino]methyl]benzonitrile is Cc1ccc2ncnc(NCc3ccc(C#N)cc3F)c2c1.
What is the InChIKey of 3-fluoro-4-[[(6-methylquinazolin-4-yl)amino]methyl]benzonitrile?
The InChIKey is UTOZLYSHIMLXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN4/c1-11-2-5-16-14(6-11)17(22-10-21-16)20-9-13-4-3-12(8-19)7-15(13)18/h2-7,10H,9H2,1H3,(H,20,21,22).
What are the key properties of 3-fluoro-4-[[(6-methylquinazolin-4-yl)amino]methyl]benzonitrile?
3-fluoro-4-[[(6-methylquinazolin-4-yl)amino]methyl]benzonitrile has a molecular weight of 292.32 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[(6-methylquinazolin-4-yl)amino]methyl]benzonitrile is sourced from PubChem (CID 99814684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).