3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]benzonitrile

C17H13ClN4O2 — CID 22693255

IUPAC3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]benzonitrile
SMILESCOc1cc2nc(Cl)nc(Nc3cccc(C#N)c3)c2cc1OC
InChIInChI=1S/C17H13ClN4O2/c1-23-14-7-12-13(8-15(14)24-2)21-17(18)22-16(12)20-11-5-3-4-10(6-11)9-19/h3-8H,1-2H3,(H,20,21,22)
InChIKeyNIKBRKRQNMWXQN-UHFFFAOYSA-N
MW340.77 g/mol
LogP3.92
Rot. Bonds4

About 3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]benzonitrile

3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]benzonitrile (PubChem CID 22693255) has the molecular formula C17H13ClN4O2 and a molecular weight of 340.77 g/mol. Its IUPAC name is 3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]benzonitrile.

Molecular Properties

Compound Name3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]benzonitrile
PubChem CID22693255
Molecular FormulaC17H13ClN4O2
Molecular Weight340.77 g/mol
Exact Mass340.07
IUPAC Name3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]benzonitrile
SMILESCOc1cc2nc(Cl)nc(Nc3cccc(C#N)c3)c2cc1OC
InChIInChI=1S/C17H13ClN4O2/c1-23-14-7-12-13(8-15(14)24-2)21-17(18)22-16(12)20-11-5-3-4-10(6-11)9-19/h3-8H,1-2H3,(H,20,21,22)
InChIKeyNIKBRKRQNMWXQN-UHFFFAOYSA-N
XLogP3.92
TPSA80.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.77
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]benzonitrile
CID 169095838
4-N-(2-chloro-6,7-dimethoxyquinazolin-4-yl)-1-N-phenylbenzene-1,4-diamine
CID 22693012
4-[3-[[4-(3-ethynylanilino)-6,7-dimethoxyquinazolin-2-yl]amino]phenoxy]benzonitrile
CID 71449339
2-chloro-N-(4-fluorophenyl)-6,7-dimethoxyquinazolin-4-amine
CID 22692700
2-chloro-6,7-dimethoxy-N-(3,4,5-trimethoxyphenyl)quinazolin-4-amine;hydrochloride
CID 45262047
N-(4-tert-butylphenyl)-2-chloro-6,7-dimethoxyquinazolin-4-amine
CID 22693257
2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,7-dimethoxyquinazolin-4-amine
CID 22692861
N-(3-bromophenyl)-2-chloro-6,7-bis(2-methoxyethoxy)quinazolin-4-amine
CID 141376740
methyl 2-chloro-4-(3-ethynylanilino)quinazoline-6-carboxylate;hydrate
CID 142773010
2-chloro-6,7-dimethoxy-N-pyridin-2-ylquinazolin-4-amine
CID 22692875
4-cyano-N-[3-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]benzamide
CID 22732246
3-[[6-(3-chloro-4-methoxyanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112878212

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]benzonitrile?
The IUPAC name of 3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]benzonitrile (CID 22693255) is 3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]benzonitrile.
What is the SMILES notation for 3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]benzonitrile?
The canonical SMILES for 3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]benzonitrile is COc1cc2nc(Cl)nc(Nc3cccc(C#N)c3)c2cc1OC.
What is the InChIKey of 3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]benzonitrile?
The InChIKey is NIKBRKRQNMWXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O2/c1-23-14-7-12-13(8-15(14)24-2)21-17(18)22-16(12)20-11-5-3-4-10(6-11)9-19/h3-8H,1-2H3,(H,20,21,22).
What are the key properties of 3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]benzonitrile?
3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]benzonitrile has a molecular weight of 340.77 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]benzonitrile is sourced from PubChem (CID 22693255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).