4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-amine

C14H22N4 — CID 11586823

IUPAC4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-amine
SMILESCc1cc(N2CCC3CCCCC3C2)nc(N)n1
InChIInChI=1S/C14H22N4/c1-10-8-13(17-14(15)16-10)18-7-6-11-4-2-3-5-12(11)9-18/h8,11-12H,2-7,9H2,1H3,(H2,15,16,17)
InChIKeyGWQPDDXCZYLSGP-UHFFFAOYSA-N
MW246.36 g/mol
LogP2.38
Rot. Bonds1

About 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-amine

4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-amine (PubChem CID 11586823) has the molecular formula C14H22N4 and a molecular weight of 246.36 g/mol. Its IUPAC name is 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-amine
PubChem CID11586823
Molecular FormulaC14H22N4
Molecular Weight246.36 g/mol
Exact Mass246.18
IUPAC Name4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-amine
SMILESCc1cc(N2CCC3CCCCC3C2)nc(N)n1
InChIInChI=1S/C14H22N4/c1-10-8-13(17-14(15)16-10)18-7-6-11-4-2-3-5-12(11)9-18/h8,11-12H,2-7,9H2,1H3,(H2,15,16,17)
InChIKeyGWQPDDXCZYLSGP-UHFFFAOYSA-N
XLogP2.38
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.36
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-amine?
The IUPAC name of 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-amine (CID 11586823) is 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-amine.
What is the SMILES notation for 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-amine?
The canonical SMILES for 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-amine is Cc1cc(N2CCC3CCCCC3C2)nc(N)n1.
What is the InChIKey of 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-amine?
The InChIKey is GWQPDDXCZYLSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4/c1-10-8-13(17-14(15)16-10)18-7-6-11-4-2-3-5-12(11)9-18/h8,11-12H,2-7,9H2,1H3,(H2,15,16,17).
What are the key properties of 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-amine?
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-amine has a molecular weight of 246.36 g/mol, XLogP of 2.38, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-amine is sourced from PubChem (CID 11586823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).