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

C22H21ClN4O — CID 109371737

IUPAC[6-(4-chloro-2-methylanilino)-2-methylpyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCc1nc(Nc2ccc(Cl)cc2C)cc(C(=O)N2CCc3ccccc3C2)n1
InChIInChI=1S/C22H21ClN4O/c1-14-11-18(23)7-8-19(14)26-21-12-20(24-15(2)25-21)22(28)27-10-9-16-5-3-4-6-17(16)13-27/h3-8,11-12H,9-10,13H2,1-2H3,(H,24,25,26)
InChIKeyXKHSRKRTZOUKPP-UHFFFAOYSA-N
MW392.89 g/mol
LogP4.69
Rot. Bonds3

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

[6-(4-chloro-2-methylanilino)-2-methylpyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 109371737) has the molecular formula C22H21ClN4O and a molecular weight of 392.89 g/mol. Its IUPAC name is [6-(4-chloro-2-methylanilino)-2-methylpyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[6-(4-chloro-2-methylanilino)-2-methylpyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID109371737
Molecular FormulaC22H21ClN4O
Molecular Weight392.89 g/mol
Exact Mass392.14
IUPAC Name[6-(4-chloro-2-methylanilino)-2-methylpyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCc1nc(Nc2ccc(Cl)cc2C)cc(C(=O)N2CCc3ccccc3C2)n1
InChIInChI=1S/C22H21ClN4O/c1-14-11-18(23)7-8-19(14)26-21-12-20(24-15(2)25-21)22(28)27-10-9-16-5-3-4-6-17(16)13-27/h3-8,11-12H,9-10,13H2,1-2H3,(H,24,25,26)
InChIKeyXKHSRKRTZOUKPP-UHFFFAOYSA-N
XLogP4.69
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.89
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-dihydro-1H-isoquinolin-2-yl-[6-(2,6-dimethylanilino)-2-methylpyrimidin-4-yl]methanone
CID 109371723
[6-(2,6-difluoroanilino)-2-methylpyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109371759
[6-(5-chloro-2-methylanilino)pyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109350792
[6-(4-chloro-2-methylanilino)-2-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109367382
[6-(cycloheptylamino)-2-methylpyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109371704
[6-(4-chloro-2-methylanilino)-2-methylpyrimidin-4-yl]-(2-ethylpiperidin-1-yl)methanone
CID 112847243
3,4-dihydro-1H-isoquinolin-2-yl-(2,4,6-trimethylpyrimidin-5-yl)methanone
CID 110852429
[6-(2,5-dichloroanilino)-2-methylpyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109363756
6-(4-chloro-2-methylanilino)-2-methyl-N-propylpyrimidine-4-carboxamide
CID 109360296
[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
3,4-dihydro-1H-isoquinolin-2-yl-[4-(2,4-dimethylanilino)-2-pyridinyl]methanone
CID 109213782

Frequently Asked Questions

What is the IUPAC name of [6-(4-chloro-2-methylanilino)-2-methylpyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [6-(4-chloro-2-methylanilino)-2-methylpyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 109371737) is [6-(4-chloro-2-methylanilino)-2-methylpyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [6-(4-chloro-2-methylanilino)-2-methylpyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [6-(4-chloro-2-methylanilino)-2-methylpyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is Cc1nc(Nc2ccc(Cl)cc2C)cc(C(=O)N2CCc3ccccc3C2)n1.
What is the InChIKey of [6-(4-chloro-2-methylanilino)-2-methylpyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is XKHSRKRTZOUKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O/c1-14-11-18(23)7-8-19(14)26-21-12-20(24-15(2)25-21)22(28)27-10-9-16-5-3-4-6-17(16)13-27/h3-8,11-12H,9-10,13H2,1-2H3,(H,24,25,26).
What are the key properties of [6-(4-chloro-2-methylanilino)-2-methylpyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[6-(4-chloro-2-methylanilino)-2-methylpyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 392.89 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-chloro-2-methylanilino)-2-methylpyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 109371737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).