2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-ethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

C17H19N3 — CID 114742521

IUPAC2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-ethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
SMILESCCc1nc(C2Cc3ccccc32)nc2c1CCNC2
InChIInChI=1S/C17H19N3/c1-2-15-13-7-8-18-10-16(13)20-17(19-15)14-9-11-5-3-4-6-12(11)14/h3-6,14,18H,2,7-10H2,1H3
InChIKeyOJDKGIXEWAXCNF-UHFFFAOYSA-N
MW265.36 g/mol
LogP2.37
Rot. Bonds2

About 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-ethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-ethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine (PubChem CID 114742521) has the molecular formula C17H19N3 and a molecular weight of 265.36 g/mol. Its IUPAC name is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-ethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine.

Molecular Properties

Compound Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-ethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
PubChem CID114742521
Molecular FormulaC17H19N3
Molecular Weight265.36 g/mol
Exact Mass265.16
IUPAC Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-ethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
SMILESCCc1nc(C2Cc3ccccc32)nc2c1CCNC2
InChIInChI=1S/C17H19N3/c1-2-15-13-7-8-18-10-16(13)20-17(19-15)14-9-11-5-3-4-6-12(11)14/h3-6,14,18H,2,7-10H2,1H3
InChIKeyOJDKGIXEWAXCNF-UHFFFAOYSA-N
XLogP2.37
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-propyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 114742711
4-ethyl-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 114742459
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-chloro-5-ethyl-6-methylpyrimidine
CID 64981739
2-(3,4-dihydro-2H-chromen-3-yl)-4-ethyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 114740741
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6-ethyl-5-iodo-N-propylpyrimidin-4-amine
CID 66300871
4-ethyl-2-(furan-2-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 114742401
2-(1,4-dimethylpiperazin-2-yl)-4-ethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 114742523
2-(1-benzofuran-2-yl)-4-ethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 114742542
4-ethyl-2-[methoxy(phenyl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 114742448
4-ethyl-2-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 114742482
4-methyl-2-(1,2,3,4-tetrahydronaphthalen-2-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 114742288
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-bromo-4-chloro-6-(methoxymethyl)pyrimidine
CID 66292821

Frequently Asked Questions

What is the IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-ethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine?
The IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-ethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine (CID 114742521) is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-ethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine.
What is the SMILES notation for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-ethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine?
The canonical SMILES for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-ethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine is CCc1nc(C2Cc3ccccc32)nc2c1CCNC2.
What is the InChIKey of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-ethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine?
The InChIKey is OJDKGIXEWAXCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3/c1-2-15-13-7-8-18-10-16(13)20-17(19-15)14-9-11-5-3-4-6-12(11)14/h3-6,14,18H,2,7-10H2,1H3.
What are the key properties of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-ethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine?
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-ethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine has a molecular weight of 265.36 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-ethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine is sourced from PubChem (CID 114742521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).