5-pyrimidin-4-yl-1,2,3,4-tetrahydroisoquinoline

C13H13N3 — CID 146399003

IUPAC5-pyrimidin-4-yl-1,2,3,4-tetrahydroisoquinoline
SMILESc1cc2c(c(-c3ccncn3)c1)CCNC2
InChIInChI=1S/C13H13N3/c1-2-10-8-14-6-4-11(10)12(3-1)13-5-7-15-9-16-13/h1-3,5,7,9,14H,4,6,8H2
InChIKeySTPWTAQQCJIIGF-UHFFFAOYSA-N
MW211.27 g/mol
LogP1.79
Rot. Bonds1

About 5-pyrimidin-4-yl-1,2,3,4-tetrahydroisoquinoline

5-pyrimidin-4-yl-1,2,3,4-tetrahydroisoquinoline (PubChem CID 146399003) has the molecular formula C13H13N3 and a molecular weight of 211.27 g/mol. Its IUPAC name is 5-pyrimidin-4-yl-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name5-pyrimidin-4-yl-1,2,3,4-tetrahydroisoquinoline
PubChem CID146399003
Molecular FormulaC13H13N3
Molecular Weight211.27 g/mol
Exact Mass211.11
IUPAC Name5-pyrimidin-4-yl-1,2,3,4-tetrahydroisoquinoline
SMILESc1cc2c(c(-c3ccncn3)c1)CCNC2
InChIInChI=1S/C13H13N3/c1-2-10-8-14-6-4-11(10)12(3-1)13-5-7-15-9-16-13/h1-3,5,7,9,14H,4,6,8H2
InChIKeySTPWTAQQCJIIGF-UHFFFAOYSA-N
XLogP1.79
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.27
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-pyrimidin-4-yl-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 5-pyrimidin-4-yl-1,2,3,4-tetrahydroisoquinoline (CID 146399003) is 5-pyrimidin-4-yl-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 5-pyrimidin-4-yl-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 5-pyrimidin-4-yl-1,2,3,4-tetrahydroisoquinoline is c1cc2c(c(-c3ccncn3)c1)CCNC2.
What is the InChIKey of 5-pyrimidin-4-yl-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is STPWTAQQCJIIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3/c1-2-10-8-14-6-4-11(10)12(3-1)13-5-7-15-9-16-13/h1-3,5,7,9,14H,4,6,8H2.
What are the key properties of 5-pyrimidin-4-yl-1,2,3,4-tetrahydroisoquinoline?
5-pyrimidin-4-yl-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 211.27 g/mol, XLogP of 1.79, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pyrimidin-4-yl-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 146399003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).