pyrimidin-5-yl(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone

C14H13N3O — CID 116573335

IUPACpyrimidin-5-yl(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone
SMILESO=C(c1cncnc1)C1CNCc2ccccc21
InChIInChI=1S/C14H13N3O/c18-14(11-6-16-9-17-7-11)13-8-15-5-10-3-1-2-4-12(10)13/h1-4,6-7,9,13,15H,5,8H2
InChIKeyZRCVOMVFPVCFGP-UHFFFAOYSA-N
MW239.28 g/mol
LogP1.55
Rot. Bonds2

About pyrimidin-5-yl(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone

pyrimidin-5-yl(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone (PubChem CID 116573335) has the molecular formula C14H13N3O and a molecular weight of 239.28 g/mol. Its IUPAC name is pyrimidin-5-yl(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone.

Molecular Properties

Compound Namepyrimidin-5-yl(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone
PubChem CID116573335
Molecular FormulaC14H13N3O
Molecular Weight239.28 g/mol
Exact Mass239.11
IUPAC Namepyrimidin-5-yl(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone
SMILESO=C(c1cncnc1)C1CNCc2ccccc21
InChIInChI=1S/C14H13N3O/c18-14(11-6-16-9-17-7-11)13-8-15-5-10-3-1-2-4-12(10)13/h1-4,6-7,9,13,15H,5,8H2
InChIKeyZRCVOMVFPVCFGP-UHFFFAOYSA-N
XLogP1.55
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of pyrimidin-5-yl(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone?
The IUPAC name of pyrimidin-5-yl(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone (CID 116573335) is pyrimidin-5-yl(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone.
What is the SMILES notation for pyrimidin-5-yl(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone?
The canonical SMILES for pyrimidin-5-yl(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone is O=C(c1cncnc1)C1CNCc2ccccc21.
What is the InChIKey of pyrimidin-5-yl(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone?
The InChIKey is ZRCVOMVFPVCFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O/c18-14(11-6-16-9-17-7-11)13-8-15-5-10-3-1-2-4-12(10)13/h1-4,6-7,9,13,15H,5,8H2.
What are the key properties of pyrimidin-5-yl(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone?
pyrimidin-5-yl(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone has a molecular weight of 239.28 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyrimidin-5-yl(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone is sourced from PubChem (CID 116573335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).