[2-(6-ethoxypyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-3-yl]methanamine

C16H20N4O — CID 66317903

IUPAC[2-(6-ethoxypyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-3-yl]methanamine
SMILESCCOc1cc(N2Cc3ccccc3CC2CN)ncn1
InChIInChI=1S/C16H20N4O/c1-2-21-16-8-15(18-11-19-16)20-10-13-6-4-3-5-12(13)7-14(20)9-17/h3-6,8,11,14H,2,7,9-10,17H2,1H3
InChIKeyBKYNKHGXDGXCOH-UHFFFAOYSA-N
MW284.36 g/mol
LogP1.77
Rot. Bonds4

About [2-(6-ethoxypyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-3-yl]methanamine

[2-(6-ethoxypyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-3-yl]methanamine (PubChem CID 66317903) has the molecular formula C16H20N4O and a molecular weight of 284.36 g/mol. Its IUPAC name is [2-(6-ethoxypyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-3-yl]methanamine.

Molecular Properties

Compound Name[2-(6-ethoxypyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-3-yl]methanamine
PubChem CID66317903
Molecular FormulaC16H20N4O
Molecular Weight284.36 g/mol
Exact Mass284.16
IUPAC Name[2-(6-ethoxypyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-3-yl]methanamine
SMILESCCOc1cc(N2Cc3ccccc3CC2CN)ncn1
InChIInChI=1S/C16H20N4O/c1-2-21-16-8-15(18-11-19-16)20-10-13-6-4-3-5-12(13)7-14(20)9-17/h3-6,8,11,14H,2,7,9-10,17H2,1H3
InChIKeyBKYNKHGXDGXCOH-UHFFFAOYSA-N
XLogP1.77
TPSA64.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(6-ethoxypyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-3-yl]methanamine?
The IUPAC name of [2-(6-ethoxypyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-3-yl]methanamine (CID 66317903) is [2-(6-ethoxypyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-3-yl]methanamine.
What is the SMILES notation for [2-(6-ethoxypyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-3-yl]methanamine?
The canonical SMILES for [2-(6-ethoxypyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-3-yl]methanamine is CCOc1cc(N2Cc3ccccc3CC2CN)ncn1.
What is the InChIKey of [2-(6-ethoxypyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-3-yl]methanamine?
The InChIKey is BKYNKHGXDGXCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O/c1-2-21-16-8-15(18-11-19-16)20-10-13-6-4-3-5-12(13)7-14(20)9-17/h3-6,8,11,14H,2,7,9-10,17H2,1H3.
What are the key properties of [2-(6-ethoxypyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-3-yl]methanamine?
[2-(6-ethoxypyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-3-yl]methanamine has a molecular weight of 284.36 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-ethoxypyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-3-yl]methanamine is sourced from PubChem (CID 66317903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).