1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]propan-1-one

C18H22N4O — CID 71705068

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]propan-1-one
SMILESCc1cc(C)nc(NCCC(=O)N2CCc3ccccc3C2)n1
InChIInChI=1S/C18H22N4O/c1-13-11-14(2)21-18(20-13)19-9-7-17(23)22-10-8-15-5-3-4-6-16(15)12-22/h3-6,11H,7-10,12H2,1-2H3,(H,19,20,21)
InChIKeyZKKNOAPDPLXTNP-UHFFFAOYSA-N
MW310.40 g/mol
LogP2.48
Rot. Bonds4

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]propan-1-one

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]propan-1-one (PubChem CID 71705068) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]propan-1-one.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]propan-1-one
PubChem CID71705068
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]propan-1-one
SMILESCc1cc(C)nc(NCCC(=O)N2CCc3ccccc3C2)n1
InChIInChI=1S/C18H22N4O/c1-13-11-14(2)21-18(20-13)19-9-7-17(23)22-10-8-15-5-3-4-6-16(15)12-22/h3-6,11H,7-10,12H2,1-2H3,(H,19,20,21)
InChIKeyZKKNOAPDPLXTNP-UHFFFAOYSA-N
XLogP2.48
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]propan-1-one?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]propan-1-one (CID 71705068) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]propan-1-one.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]propan-1-one?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]propan-1-one is Cc1cc(C)nc(NCCC(=O)N2CCc3ccccc3C2)n1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]propan-1-one?
The InChIKey is ZKKNOAPDPLXTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O/c1-13-11-14(2)21-18(20-13)19-9-7-17(23)22-10-8-15-5-3-4-6-16(15)12-22/h3-6,11H,7-10,12H2,1-2H3,(H,19,20,21).
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]propan-1-one?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]propan-1-one has a molecular weight of 310.40 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]propan-1-one is sourced from PubChem (CID 71705068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).