[6-(2-chloroanilino)pyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

C20H17ClN4O — CID 109350788

IUPAC[6-(2-chloroanilino)pyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(c1cc(Nc2ccccc2Cl)ncn1)N1CCc2ccccc2C1
InChIInChI=1S/C20H17ClN4O/c21-16-7-3-4-8-17(16)24-19-11-18(22-13-23-19)20(26)25-10-9-14-5-1-2-6-15(14)12-25/h1-8,11,13H,9-10,12H2,(H,22,23,24)
InChIKeyBCUBEUDMUYGYDR-UHFFFAOYSA-N
MW364.84 g/mol
LogP4.07
Rot. Bonds3

About [6-(2-chloroanilino)pyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

[6-(2-chloroanilino)pyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 109350788) has the molecular formula C20H17ClN4O and a molecular weight of 364.84 g/mol. Its IUPAC name is [6-(2-chloroanilino)pyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[6-(2-chloroanilino)pyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID109350788
Molecular FormulaC20H17ClN4O
Molecular Weight364.84 g/mol
Exact Mass364.11
IUPAC Name[6-(2-chloroanilino)pyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(c1cc(Nc2ccccc2Cl)ncn1)N1CCc2ccccc2C1
InChIInChI=1S/C20H17ClN4O/c21-16-7-3-4-8-17(16)24-19-11-18(22-13-23-19)20(26)25-10-9-14-5-1-2-6-15(14)12-25/h1-8,11,13H,9-10,12H2,(H,22,23,24)
InChIKeyBCUBEUDMUYGYDR-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

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Related Compounds

[6-(5-chloro-2-methylanilino)pyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109350792
[6-(4-chloroanilino)pyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109350790
[6-(3,4-difluoroanilino)pyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109350839
3,4-dihydro-1H-isoquinolin-2-yl-[6-[4-(dimethylamino)anilino]pyrimidin-4-yl]methanone
CID 109350819
ethyl 4-[6-(2-chloroanilino)pyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109352879
methyl 3-[[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrimidin-4-yl]amino]benzoate
CID 109350817
3,4-dihydro-1H-isoquinolin-2-yl-[6-(4-propan-2-yloxyanilino)pyrimidin-4-yl]methanone
CID 109350805
N-(2-chlorophenyl)-6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyridine-2-carboxamide
CID 109098517
azepan-1-yl-[6-(2-bromoanilino)pyrimidin-4-yl]methanone
CID 109355664
[6-(4-chloro-2-methylanilino)-2-methylpyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109371737
2,3-dihydroindol-1-yl-[6-(2-methylanilino)pyrimidin-4-yl]methanone
CID 109355900
[6-(2,3-dichloroanilino)pyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109345540

Frequently Asked Questions

What is the IUPAC name of [6-(2-chloroanilino)pyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [6-(2-chloroanilino)pyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 109350788) is [6-(2-chloroanilino)pyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [6-(2-chloroanilino)pyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [6-(2-chloroanilino)pyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is O=C(c1cc(Nc2ccccc2Cl)ncn1)N1CCc2ccccc2C1.
What is the InChIKey of [6-(2-chloroanilino)pyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is BCUBEUDMUYGYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O/c21-16-7-3-4-8-17(16)24-19-11-18(22-13-23-19)20(26)25-10-9-14-5-1-2-6-15(14)12-25/h1-8,11,13H,9-10,12H2,(H,22,23,24).
What are the key properties of [6-(2-chloroanilino)pyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[6-(2-chloroanilino)pyrimidin-4-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 [6-(2-chloroanilino)pyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 109350788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).