[2-(4-chloroanilino)pyrimidin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

C20H17ClN4O — CID 109259676

IUPAC[2-(4-chloroanilino)pyrimidin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(c1cnc(Nc2ccc(Cl)cc2)nc1)N1CCc2ccccc2C1
InChIInChI=1S/C20H17ClN4O/c21-17-5-7-18(8-6-17)24-20-22-11-16(12-23-20)19(26)25-10-9-14-3-1-2-4-15(14)13-25/h1-8,11-12H,9-10,13H2,(H,22,23,24)
InChIKeyDIRGKCFIXZWJJH-UHFFFAOYSA-N
MW364.84 g/mol
LogP4.07
Rot. Bonds3

About [2-(4-chloroanilino)pyrimidin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

[2-(4-chloroanilino)pyrimidin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 109259676) has the molecular formula C20H17ClN4O and a molecular weight of 364.84 g/mol. Its IUPAC name is [2-(4-chloroanilino)pyrimidin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[2-(4-chloroanilino)pyrimidin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID109259676
Molecular FormulaC20H17ClN4O
Molecular Weight364.84 g/mol
Exact Mass364.11
IUPAC Name[2-(4-chloroanilino)pyrimidin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(c1cnc(Nc2ccc(Cl)cc2)nc1)N1CCc2ccccc2C1
InChIInChI=1S/C20H17ClN4O/c21-17-5-7-18(8-6-17)24-20-22-11-16(12-23-20)19(26)25-10-9-14-3-1-2-4-15(14)13-25/h1-8,11-12H,9-10,13H2,(H,22,23,24)
InChIKeyDIRGKCFIXZWJJH-UHFFFAOYSA-N
XLogP4.07
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.84
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-(4-chloroanilino)pyrimidin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(2,3-dichloroanilino)pyrimidin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109259719
3,4-dihydro-1H-isoquinolin-2-yl-[2-(2-ethylanilino)pyrimidin-5-yl]methanone
CID 109259661
[6-(4-chloroanilino)pyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109350790
[5-(4-chloroanilino)-2H-triazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 50929198
3,4-dihydro-1H-isoquinolin-2-yl-[2-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-5-yl]methanone
CID 109259727
9-chloro-2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 59851591
N-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 846926
[2-(4-chloroanilino)pyrimidin-5-yl]-(3-methylpiperidin-1-yl)methanone
CID 46226043
[5-(3-chloro-4-fluoroanilino)-2-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109192017
5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyridine-2-carboxylic acid
CID 43414633
(2-anilinopyrimidin-5-yl)-(2,3-dihydroindol-1-yl)methanone
CID 109265177
3,4-dihydro-1H-isoquinolin-2-yl-(4-hydrazinylphenyl)methanone
CID 62249019

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloroanilino)pyrimidin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [2-(4-chloroanilino)pyrimidin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 109259676) is [2-(4-chloroanilino)pyrimidin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [2-(4-chloroanilino)pyrimidin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [2-(4-chloroanilino)pyrimidin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is O=C(c1cnc(Nc2ccc(Cl)cc2)nc1)N1CCc2ccccc2C1.
What is the InChIKey of [2-(4-chloroanilino)pyrimidin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is DIRGKCFIXZWJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O/c21-17-5-7-18(8-6-17)24-20-22-11-16(12-23-20)19(26)25-10-9-14-3-1-2-4-15(14)13-25/h1-8,11-12H,9-10,13H2,(H,22,23,24).
What are the key properties of [2-(4-chloroanilino)pyrimidin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[2-(4-chloroanilino)pyrimidin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 364.84 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloroanilino)pyrimidin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 109259676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).