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

C22H28N4O — CID 109371704

IUPAC[6-(cycloheptylamino)-2-methylpyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCc1nc(NC2CCCCCC2)cc(C(=O)N2CCc3ccccc3C2)n1
InChIInChI=1S/C22H28N4O/c1-16-23-20(14-21(24-16)25-19-10-4-2-3-5-11-19)22(27)26-13-12-17-8-6-7-9-18(17)15-26/h6-9,14,19H,2-5,10-13,15H2,1H3,(H,23,24,25)
InChIKeyBDVVGOBUDAHBEO-UHFFFAOYSA-N
MW364.49 g/mol
LogP4.12
Rot. Bonds3

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

[6-(cycloheptylamino)-2-methylpyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 109371704) has the molecular formula C22H28N4O and a molecular weight of 364.49 g/mol. Its IUPAC name is [6-(cycloheptylamino)-2-methylpyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[6-(cycloheptylamino)-2-methylpyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID109371704
Molecular FormulaC22H28N4O
Molecular Weight364.49 g/mol
Exact Mass364.23
IUPAC Name[6-(cycloheptylamino)-2-methylpyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCc1nc(NC2CCCCCC2)cc(C(=O)N2CCc3ccccc3C2)n1
InChIInChI=1S/C22H28N4O/c1-16-23-20(14-21(24-16)25-19-10-4-2-3-5-11-19)22(27)26-13-12-17-8-6-7-9-18(17)15-26/h6-9,14,19H,2-5,10-13,15H2,1H3,(H,23,24,25)
InChIKeyBDVVGOBUDAHBEO-UHFFFAOYSA-N
XLogP4.12
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[6-(cycloheptylamino)pyridazin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109121834
3,4-dihydro-1H-isoquinolin-2-yl-[6-(2,6-dimethylanilino)-2-methylpyrimidin-4-yl]methanone
CID 109371723
[6-(cyclopentylamino)-2-methylpyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 109363064
[5-(cycloheptylamino)-2-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109191980
[6-(2,6-difluoroanilino)-2-methylpyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109371759
[6-(4-chloro-2-methylanilino)-2-methylpyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109371737
[6-(cyclopropylamino)-2-methylpyrimidin-4-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 109360860
N-cyclohexyl-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyridine-4-carboxamide
CID 109081387
[4-(3-chlorophenyl)piperazin-1-yl]-[6-(cyclopentylamino)-2-methylpyrimidin-4-yl]methanone
CID 109363118
3,4-dihydro-1H-isoquinolin-2-yl-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)methanone
CID 109365362
3,4-dihydro-1H-isoquinolin-2-yl-(2,4,6-trimethylpyrimidin-5-yl)methanone
CID 110852429
[6-(cyclopentylamino)-2-phenylpyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 112852804

Frequently Asked Questions

What is the IUPAC name of [6-(cycloheptylamino)-2-methylpyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [6-(cycloheptylamino)-2-methylpyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 109371704) is [6-(cycloheptylamino)-2-methylpyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [6-(cycloheptylamino)-2-methylpyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [6-(cycloheptylamino)-2-methylpyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is Cc1nc(NC2CCCCCC2)cc(C(=O)N2CCc3ccccc3C2)n1.
What is the InChIKey of [6-(cycloheptylamino)-2-methylpyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is BDVVGOBUDAHBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O/c1-16-23-20(14-21(24-16)25-19-10-4-2-3-5-11-19)22(27)26-13-12-17-8-6-7-9-18(17)15-26/h6-9,14,19H,2-5,10-13,15H2,1H3,(H,23,24,25).
What are the key properties of [6-(cycloheptylamino)-2-methylpyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[6-(cycloheptylamino)-2-methylpyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 364.49 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(cycloheptylamino)-2-methylpyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 109371704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).