[6-(5-chloro-2-methylanilino)pyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

C21H19ClN4O — CID 109350792

IUPAC[6-(5-chloro-2-methylanilino)pyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCc1ccc(Cl)cc1Nc1cc(C(=O)N2CCc3ccccc3C2)ncn1
InChIInChI=1S/C21H19ClN4O/c1-14-6-7-17(22)10-18(14)25-20-11-19(23-13-24-20)21(27)26-9-8-15-4-2-3-5-16(15)12-26/h2-7,10-11,13H,8-9,12H2,1H3,(H,23,24,25)
InChIKeyTVQZDQQNFLORPD-UHFFFAOYSA-N
MW378.86 g/mol
LogP4.38
Rot. Bonds3

About [6-(5-chloro-2-methylanilino)pyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

[6-(5-chloro-2-methylanilino)pyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 109350792) has the molecular formula C21H19ClN4O and a molecular weight of 378.86 g/mol. Its IUPAC name is [6-(5-chloro-2-methylanilino)pyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[6-(5-chloro-2-methylanilino)pyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID109350792
Molecular FormulaC21H19ClN4O
Molecular Weight378.86 g/mol
Exact Mass378.12
IUPAC Name[6-(5-chloro-2-methylanilino)pyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCc1ccc(Cl)cc1Nc1cc(C(=O)N2CCc3ccccc3C2)ncn1
InChIInChI=1S/C21H19ClN4O/c1-14-6-7-17(22)10-18(14)25-20-11-19(23-13-24-20)21(27)26-9-8-15-4-2-3-5-16(15)12-26/h2-7,10-11,13H,8-9,12H2,1H3,(H,23,24,25)
InChIKeyTVQZDQQNFLORPD-UHFFFAOYSA-N
XLogP4.38
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.86
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [6-(5-chloro-2-methylanilino)pyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone with MolForge

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Related Compounds

[6-(4-chloroanilino)pyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109350790
[6-(2-chloroanilino)pyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109350788
[6-(4-chloro-2-methylanilino)-2-methylpyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109371737
[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
1-[4-[6-(4-chloro-2-methylanilino)pyrimidine-4-carbonyl]piperazin-1-yl]ethanone
CID 109346072
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
2,3-dihydroindol-1-yl-[6-(2-methylanilino)pyrimidin-4-yl]methanone
CID 109355900
3-(5-chloro-2-methylanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 109024452
3,4-dihydro-1H-isoquinolin-2-yl-[6-(2,6-dimethylanilino)-2-methylpyrimidin-4-yl]methanone
CID 109371723
3,4-dihydro-1H-isoquinolin-2-yl-[6-(2,5-dimethylanilino)-3-pyridinyl]methanone
CID 109158432

Frequently Asked Questions

What is the IUPAC name of [6-(5-chloro-2-methylanilino)pyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [6-(5-chloro-2-methylanilino)pyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 109350792) is [6-(5-chloro-2-methylanilino)pyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [6-(5-chloro-2-methylanilino)pyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [6-(5-chloro-2-methylanilino)pyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is Cc1ccc(Cl)cc1Nc1cc(C(=O)N2CCc3ccccc3C2)ncn1.
What is the InChIKey of [6-(5-chloro-2-methylanilino)pyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is TVQZDQQNFLORPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O/c1-14-6-7-17(22)10-18(14)25-20-11-19(23-13-24-20)21(27)26-9-8-15-4-2-3-5-16(15)12-26/h2-7,10-11,13H,8-9,12H2,1H3,(H,23,24,25).
What are the key properties of [6-(5-chloro-2-methylanilino)pyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[6-(5-chloro-2-methylanilino)pyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 378.86 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(5-chloro-2-methylanilino)pyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 109350792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).