2-(6-chloro-5-ethylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-amine

C15H17ClN4 — CID 167878386

IUPAC2-(6-chloro-5-ethylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-amine
SMILESCCc1c(Cl)ncnc1N1CCc2cc(N)ccc2C1
InChIInChI=1S/C15H17ClN4/c1-2-13-14(16)18-9-19-15(13)20-6-5-10-7-12(17)4-3-11(10)8-20/h3-4,7,9H,2,5-6,8,17H2,1H3
InChIKeyDZTUEBNDWNATEG-UHFFFAOYSA-N
MW288.78 g/mol
LogP2.84
Rot. Bonds2

About 2-(6-chloro-5-ethylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-amine

2-(6-chloro-5-ethylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-amine (PubChem CID 167878386) has the molecular formula C15H17ClN4 and a molecular weight of 288.78 g/mol. Its IUPAC name is 2-(6-chloro-5-ethylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-amine.

Molecular Properties

Compound Name2-(6-chloro-5-ethylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-amine
PubChem CID167878386
Molecular FormulaC15H17ClN4
Molecular Weight288.78 g/mol
Exact Mass288.11
IUPAC Name2-(6-chloro-5-ethylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-amine
SMILESCCc1c(Cl)ncnc1N1CCc2cc(N)ccc2C1
InChIInChI=1S/C15H17ClN4/c1-2-13-14(16)18-9-19-15(13)20-6-5-10-7-12(17)4-3-11(10)8-20/h3-4,7,9H,2,5-6,8,17H2,1H3
InChIKeyDZTUEBNDWNATEG-UHFFFAOYSA-N
XLogP2.84
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.78
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-5-ethylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-amine?
The IUPAC name of 2-(6-chloro-5-ethylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-amine (CID 167878386) is 2-(6-chloro-5-ethylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-amine.
What is the SMILES notation for 2-(6-chloro-5-ethylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-amine?
The canonical SMILES for 2-(6-chloro-5-ethylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-amine is CCc1c(Cl)ncnc1N1CCc2cc(N)ccc2C1.
What is the InChIKey of 2-(6-chloro-5-ethylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-amine?
The InChIKey is DZTUEBNDWNATEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4/c1-2-13-14(16)18-9-19-15(13)20-6-5-10-7-12(17)4-3-11(10)8-20/h3-4,7,9H,2,5-6,8,17H2,1H3.
What are the key properties of 2-(6-chloro-5-ethylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-amine?
2-(6-chloro-5-ethylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-amine has a molecular weight of 288.78 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-5-ethylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-amine is sourced from PubChem (CID 167878386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).