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

C21H27N5O — CID 171994717

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-[1-[4-(dimethylamino)pyrimidin-2-yl]piperidin-4-yl]methanone
SMILESCN(C)c1ccnc(N2CCC(C(=O)N3CCc4ccccc4C3)CC2)n1
InChIInChI=1S/C21H27N5O/c1-24(2)19-7-11-22-21(23-19)25-12-9-17(10-13-25)20(27)26-14-8-16-5-3-4-6-18(16)15-26/h3-7,11,17H,8-10,12-15H2,1-2H3
InChIKeyYTXJOMBJMHHCNI-UHFFFAOYSA-N
MW365.48 g/mol
LogP2.34
Rot. Bonds3

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

3,4-dihydro-1H-isoquinolin-2-yl-[1-[4-(dimethylamino)pyrimidin-2-yl]piperidin-4-yl]methanone (PubChem CID 171994717) has the molecular formula C21H27N5O and a molecular weight of 365.48 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[1-[4-(dimethylamino)pyrimidin-2-yl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-[1-[4-(dimethylamino)pyrimidin-2-yl]piperidin-4-yl]methanone
PubChem CID171994717
Molecular FormulaC21H27N5O
Molecular Weight365.48 g/mol
Exact Mass365.22
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-[1-[4-(dimethylamino)pyrimidin-2-yl]piperidin-4-yl]methanone
SMILESCN(C)c1ccnc(N2CCC(C(=O)N3CCc4ccccc4C3)CC2)n1
InChIInChI=1S/C21H27N5O/c1-24(2)19-7-11-22-21(23-19)25-12-9-17(10-13-25)20(27)26-14-8-16-5-3-4-6-18(16)15-26/h3-7,11,17H,8-10,12-15H2,1-2H3
InChIKeyYTXJOMBJMHHCNI-UHFFFAOYSA-N
XLogP2.34
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[1-[4-(dimethylamino)pyrimidin-2-yl]piperidin-4-yl]methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[1-[4-(dimethylamino)pyrimidin-2-yl]piperidin-4-yl]methanone (CID 171994717) is 3,4-dihydro-1H-isoquinolin-2-yl-[1-[4-(dimethylamino)pyrimidin-2-yl]piperidin-4-yl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[1-[4-(dimethylamino)pyrimidin-2-yl]piperidin-4-yl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[1-[4-(dimethylamino)pyrimidin-2-yl]piperidin-4-yl]methanone is CN(C)c1ccnc(N2CCC(C(=O)N3CCc4ccccc4C3)CC2)n1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[1-[4-(dimethylamino)pyrimidin-2-yl]piperidin-4-yl]methanone?
The InChIKey is YTXJOMBJMHHCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O/c1-24(2)19-7-11-22-21(23-19)25-12-9-17(10-13-25)20(27)26-14-8-16-5-3-4-6-18(16)15-26/h3-7,11,17H,8-10,12-15H2,1-2H3.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[1-[4-(dimethylamino)pyrimidin-2-yl]piperidin-4-yl]methanone?
3,4-dihydro-1H-isoquinolin-2-yl-[1-[4-(dimethylamino)pyrimidin-2-yl]piperidin-4-yl]methanone has a molecular weight of 365.48 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-[1-[4-(dimethylamino)pyrimidin-2-yl]piperidin-4-yl]methanone is sourced from PubChem (CID 171994717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).