2-chloro-4-[[4-(cyclohexylamino)quinazolin-2-yl]amino]benzonitrile

C21H20ClN5 — CID 134115945

IUPAC2-chloro-4-[[4-(cyclohexylamino)quinazolin-2-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2nc(NC3CCCCC3)c3ccccc3n2)cc1Cl
InChIInChI=1S/C21H20ClN5/c22-18-12-16(11-10-14(18)13-23)25-21-26-19-9-5-4-8-17(19)20(27-21)24-15-6-2-1-3-7-15/h4-5,8-12,15H,1-3,6-7H2,(H2,24,25,26,27)
InChIKeyYJQRANKLLXGESM-UHFFFAOYSA-N
MW377.88 g/mol
LogP5.64
Rot. Bonds4

About 2-chloro-4-[[4-(cyclohexylamino)quinazolin-2-yl]amino]benzonitrile

2-chloro-4-[[4-(cyclohexylamino)quinazolin-2-yl]amino]benzonitrile (PubChem CID 134115945) has the molecular formula C21H20ClN5 and a molecular weight of 377.88 g/mol. Its IUPAC name is 2-chloro-4-[[4-(cyclohexylamino)quinazolin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[[4-(cyclohexylamino)quinazolin-2-yl]amino]benzonitrile
PubChem CID134115945
Molecular FormulaC21H20ClN5
Molecular Weight377.88 g/mol
Exact Mass377.14
IUPAC Name2-chloro-4-[[4-(cyclohexylamino)quinazolin-2-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2nc(NC3CCCCC3)c3ccccc3n2)cc1Cl
InChIInChI=1S/C21H20ClN5/c22-18-12-16(11-10-14(18)13-23)25-21-26-19-9-5-4-8-17(19)20(27-21)24-15-6-2-1-3-7-15/h4-5,8-12,15H,1-3,6-7H2,(H2,24,25,26,27)
InChIKeyYJQRANKLLXGESM-UHFFFAOYSA-N
XLogP5.64
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.88
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-cyclopentyl-2-N-(4-phenoxyphenyl)quinazoline-2,4-diamine
CID 59682688
2-N-(3,4-dichlorophenyl)-4-N-(1-ethylpiperidin-3-yl)quinazoline-2,4-diamine
CID 12703204
2-chloro-N-cycloheptylquinazolin-4-amine
CID 22692826
2-chloro-N-cyclododecylquinazolin-4-amine
CID 22692916
2-N-(3,5-dichlorophenyl)-4-N-piperidin-4-ylquinazoline-2,4-diamine
CID 134109487
2-[[4-(cyclopentylamino)quinazolin-2-yl]amino]phenol
CID 2229279
2-N-(3-chloro-4-fluorophenyl)-4-N-(1-cyclopentylethyl)quinazoline-2,4-diamine
CID 164754266
1-[3-[[4-(cyclopropylamino)quinazolin-2-yl]amino]phenyl]ethanone
CID 50946478
4-N-cyclobutyl-2-N-methylquinazoline-2,4-diamine
CID 80826223
2-N-(3,5-dichlorophenyl)-4-N-[4-(dimethylamino)cyclohexyl]quinazoline-2,4-diamine;hydrochloride
CID 54600244
4-N-cyclooctylquinazoline-2,4-diamine
CID 80786546
2-N-(3-chloro-4-methylphenyl)-4-N-(oxolan-2-ylmethyl)quinazoline-2,4-diamine
CID 56729090

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[4-(cyclohexylamino)quinazolin-2-yl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[[4-(cyclohexylamino)quinazolin-2-yl]amino]benzonitrile (CID 134115945) is 2-chloro-4-[[4-(cyclohexylamino)quinazolin-2-yl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[[4-(cyclohexylamino)quinazolin-2-yl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[[4-(cyclohexylamino)quinazolin-2-yl]amino]benzonitrile is N#Cc1ccc(Nc2nc(NC3CCCCC3)c3ccccc3n2)cc1Cl.
What is the InChIKey of 2-chloro-4-[[4-(cyclohexylamino)quinazolin-2-yl]amino]benzonitrile?
The InChIKey is YJQRANKLLXGESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5/c22-18-12-16(11-10-14(18)13-23)25-21-26-19-9-5-4-8-17(19)20(27-21)24-15-6-2-1-3-7-15/h4-5,8-12,15H,1-3,6-7H2,(H2,24,25,26,27).
What are the key properties of 2-chloro-4-[[4-(cyclohexylamino)quinazolin-2-yl]amino]benzonitrile?
2-chloro-4-[[4-(cyclohexylamino)quinazolin-2-yl]amino]benzonitrile has a molecular weight of 377.88 g/mol, XLogP of 5.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[4-(cyclohexylamino)quinazolin-2-yl]amino]benzonitrile is sourced from PubChem (CID 134115945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).