2-chloro-3-[(8-hydroxyquinolin-7-yl)-(pyrimidin-2-ylamino)methyl]benzonitrile

C21H14ClN5O — CID 175998762

IUPAC2-chloro-3-[(8-hydroxyquinolin-7-yl)-(pyrimidin-2-ylamino)methyl]benzonitrile
SMILESN#Cc1cccc(C(Nc2ncccn2)c2ccc3cccnc3c2O)c1Cl
InChIInChI=1S/C21H14ClN5O/c22-17-14(12-23)4-1-6-15(17)19(27-21-25-10-3-11-26-21)16-8-7-13-5-2-9-24-18(13)20(16)28/h1-11,19,28H,(H,25,26,27)
InChIKeyWKMXJBYMNRKNEM-UHFFFAOYSA-N
MW387.83 g/mol
LogP4.46
Rot. Bonds4

About 2-chloro-3-[(8-hydroxyquinolin-7-yl)-(pyrimidin-2-ylamino)methyl]benzonitrile

2-chloro-3-[(8-hydroxyquinolin-7-yl)-(pyrimidin-2-ylamino)methyl]benzonitrile (PubChem CID 175998762) has the molecular formula C21H14ClN5O and a molecular weight of 387.83 g/mol. Its IUPAC name is 2-chloro-3-[(8-hydroxyquinolin-7-yl)-(pyrimidin-2-ylamino)methyl]benzonitrile.

Molecular Properties

Compound Name2-chloro-3-[(8-hydroxyquinolin-7-yl)-(pyrimidin-2-ylamino)methyl]benzonitrile
PubChem CID175998762
Molecular FormulaC21H14ClN5O
Molecular Weight387.83 g/mol
Exact Mass387.09
IUPAC Name2-chloro-3-[(8-hydroxyquinolin-7-yl)-(pyrimidin-2-ylamino)methyl]benzonitrile
SMILESN#Cc1cccc(C(Nc2ncccn2)c2ccc3cccnc3c2O)c1Cl
InChIInChI=1S/C21H14ClN5O/c22-17-14(12-23)4-1-6-15(17)19(27-21-25-10-3-11-26-21)16-8-7-13-5-2-9-24-18(13)20(16)28/h1-11,19,28H,(H,25,26,27)
InChIKeyWKMXJBYMNRKNEM-UHFFFAOYSA-N
XLogP4.46
TPSA94.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.83
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-chloro-3-[(8-hydroxyquinolin-7-yl)-(pyridin-2-ylamino)methyl]benzonitrile;ethane
CID 176554015
7-[(S)-furan-2-yl-(pyrimidin-2-ylamino)methyl]quinolin-8-ol
CID 703337
7-[(4-chlorophenyl)-(methylamino)methyl]quinolin-8-ol
CID 146474872
7-[(2,4-dichlorophenyl)-[(6-methyl-3-pyridinyl)amino]methyl]quinolin-8-ol
CID 58543190
7-[(4-chloroanilino)-(4-fluorophenyl)methyl]quinolin-8-ol
CID 19232843
(8-hydroxyquinolin-7-yl)methanediol
CID 145367917
7-[(2-chloro-5-hydroxyphenyl)-(pyridin-2-ylamino)methyl]quinolin-8-ol
CID 3388948
7-[(4-chlorophenyl)-(pyridin-2-ylamino)methyl]quinolin-8-ol
CID 2895250
quinoline-8-carbonitrile;trihydrochloride
CID 141468212
7-[(2,4-dichlorophenyl)-(methylamino)methyl]quinolin-8-ol
CID 146475110
7-[(3,5-dichlorophenyl)-(pyridin-2-ylamino)methyl]quinolin-8-ol
CID 67987463
7-[pyridin-4-yl-(2,4,5-trichloroanilino)methyl]quinolin-8-ol
CID 19233022

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[(8-hydroxyquinolin-7-yl)-(pyrimidin-2-ylamino)methyl]benzonitrile?
The IUPAC name of 2-chloro-3-[(8-hydroxyquinolin-7-yl)-(pyrimidin-2-ylamino)methyl]benzonitrile (CID 175998762) is 2-chloro-3-[(8-hydroxyquinolin-7-yl)-(pyrimidin-2-ylamino)methyl]benzonitrile.
What is the SMILES notation for 2-chloro-3-[(8-hydroxyquinolin-7-yl)-(pyrimidin-2-ylamino)methyl]benzonitrile?
The canonical SMILES for 2-chloro-3-[(8-hydroxyquinolin-7-yl)-(pyrimidin-2-ylamino)methyl]benzonitrile is N#Cc1cccc(C(Nc2ncccn2)c2ccc3cccnc3c2O)c1Cl.
What is the InChIKey of 2-chloro-3-[(8-hydroxyquinolin-7-yl)-(pyrimidin-2-ylamino)methyl]benzonitrile?
The InChIKey is WKMXJBYMNRKNEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClN5O/c22-17-14(12-23)4-1-6-15(17)19(27-21-25-10-3-11-26-21)16-8-7-13-5-2-9-24-18(13)20(16)28/h1-11,19,28H,(H,25,26,27).
What are the key properties of 2-chloro-3-[(8-hydroxyquinolin-7-yl)-(pyrimidin-2-ylamino)methyl]benzonitrile?
2-chloro-3-[(8-hydroxyquinolin-7-yl)-(pyrimidin-2-ylamino)methyl]benzonitrile has a molecular weight of 387.83 g/mol, XLogP of 4.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[(8-hydroxyquinolin-7-yl)-(pyrimidin-2-ylamino)methyl]benzonitrile is sourced from PubChem (CID 175998762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).