1-methyl-5-(2H-pyrimidin-1-yl)-1,2,3,4-tetrahydroisoquinoline

C14H17N3 — CID 141196501

IUPAC1-methyl-5-(2H-pyrimidin-1-yl)-1,2,3,4-tetrahydroisoquinoline
SMILESCC1NCCc2c1cccc2N1C=CC=NC1
InChIInChI=1S/C14H17N3/c1-11-12-4-2-5-14(13(12)6-8-16-11)17-9-3-7-15-10-17/h2-5,7,9,11,16H,6,8,10H2,1H3
InChIKeyXSCUAGDMBDWKNJ-UHFFFAOYSA-N
MW227.31 g/mol
LogP2.26
Rot. Bonds1

About 1-methyl-5-(2H-pyrimidin-1-yl)-1,2,3,4-tetrahydroisoquinoline

1-methyl-5-(2H-pyrimidin-1-yl)-1,2,3,4-tetrahydroisoquinoline (PubChem CID 141196501) has the molecular formula C14H17N3 and a molecular weight of 227.31 g/mol. Its IUPAC name is 1-methyl-5-(2H-pyrimidin-1-yl)-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name1-methyl-5-(2H-pyrimidin-1-yl)-1,2,3,4-tetrahydroisoquinoline
PubChem CID141196501
Molecular FormulaC14H17N3
Molecular Weight227.31 g/mol
Exact Mass227.14
IUPAC Name1-methyl-5-(2H-pyrimidin-1-yl)-1,2,3,4-tetrahydroisoquinoline
SMILESCC1NCCc2c1cccc2N1C=CC=NC1
InChIInChI=1S/C14H17N3/c1-11-12-4-2-5-14(13(12)6-8-16-11)17-9-3-7-15-10-17/h2-5,7,9,11,16H,6,8,10H2,1H3
InChIKeyXSCUAGDMBDWKNJ-UHFFFAOYSA-N
XLogP2.26
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(2H-pyrimidin-1-yl)-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 1-methyl-5-(2H-pyrimidin-1-yl)-1,2,3,4-tetrahydroisoquinoline (CID 141196501) is 1-methyl-5-(2H-pyrimidin-1-yl)-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 1-methyl-5-(2H-pyrimidin-1-yl)-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 1-methyl-5-(2H-pyrimidin-1-yl)-1,2,3,4-tetrahydroisoquinoline is CC1NCCc2c1cccc2N1C=CC=NC1.
What is the InChIKey of 1-methyl-5-(2H-pyrimidin-1-yl)-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is XSCUAGDMBDWKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3/c1-11-12-4-2-5-14(13(12)6-8-16-11)17-9-3-7-15-10-17/h2-5,7,9,11,16H,6,8,10H2,1H3.
What are the key properties of 1-methyl-5-(2H-pyrimidin-1-yl)-1,2,3,4-tetrahydroisoquinoline?
1-methyl-5-(2H-pyrimidin-1-yl)-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 227.31 g/mol, XLogP of 2.26, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(2H-pyrimidin-1-yl)-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 141196501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).