5-(3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ylmethyl)-2-methylpyrimidin-4-amine

C15H22N4 — CID 21473656

IUPAC5-(3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ylmethyl)-2-methylpyrimidin-4-amine
SMILESCc1ncc(CN2CCC3=C(CCCC3)C2)c(N)n1
InChIInChI=1S/C15H22N4/c1-11-17-8-14(15(16)18-11)10-19-7-6-12-4-2-3-5-13(12)9-19/h8H,2-7,9-10H2,1H3,(H2,16,17,18)
InChIKeyVOXAJAOLBUGSNP-UHFFFAOYSA-N
MW258.37 g/mol
LogP2.44
Rot. Bonds2

About 5-(3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ylmethyl)-2-methylpyrimidin-4-amine

5-(3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ylmethyl)-2-methylpyrimidin-4-amine (PubChem CID 21473656) has the molecular formula C15H22N4 and a molecular weight of 258.37 g/mol. Its IUPAC name is 5-(3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ylmethyl)-2-methylpyrimidin-4-amine.

Molecular Properties

Compound Name5-(3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ylmethyl)-2-methylpyrimidin-4-amine
PubChem CID21473656
Molecular FormulaC15H22N4
Molecular Weight258.37 g/mol
Exact Mass258.18
IUPAC Name5-(3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ylmethyl)-2-methylpyrimidin-4-amine
SMILESCc1ncc(CN2CCC3=C(CCCC3)C2)c(N)n1
InChIInChI=1S/C15H22N4/c1-11-17-8-14(15(16)18-11)10-19-7-6-12-4-2-3-5-13(12)9-19/h8H,2-7,9-10H2,1H3,(H2,16,17,18)
InChIKeyVOXAJAOLBUGSNP-UHFFFAOYSA-N
XLogP2.44
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ylmethyl)-2-methylpyrimidin-4-amine?
The IUPAC name of 5-(3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ylmethyl)-2-methylpyrimidin-4-amine (CID 21473656) is 5-(3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ylmethyl)-2-methylpyrimidin-4-amine.
What is the SMILES notation for 5-(3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ylmethyl)-2-methylpyrimidin-4-amine?
The canonical SMILES for 5-(3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ylmethyl)-2-methylpyrimidin-4-amine is Cc1ncc(CN2CCC3=C(CCCC3)C2)c(N)n1.
What is the InChIKey of 5-(3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ylmethyl)-2-methylpyrimidin-4-amine?
The InChIKey is VOXAJAOLBUGSNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4/c1-11-17-8-14(15(16)18-11)10-19-7-6-12-4-2-3-5-13(12)9-19/h8H,2-7,9-10H2,1H3,(H2,16,17,18).
What are the key properties of 5-(3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ylmethyl)-2-methylpyrimidin-4-amine?
5-(3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ylmethyl)-2-methylpyrimidin-4-amine has a molecular weight of 258.37 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ylmethyl)-2-methylpyrimidin-4-amine is sourced from PubChem (CID 21473656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).