1-(6-chloro-5-propylpyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

C16H24ClN3 — CID 63729949

IUPAC1-(6-chloro-5-propylpyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESCCCc1c(Cl)ncnc1N1CCCC2CCCCC21
InChIInChI=1S/C16H24ClN3/c1-2-6-13-15(17)18-11-19-16(13)20-10-5-8-12-7-3-4-9-14(12)20/h11-12,14H,2-10H2,1H3
InChIKeyNWLSXHBNCNEBQG-UHFFFAOYSA-N
MW293.84 g/mol
LogP4.24
Rot. Bonds3

About 1-(6-chloro-5-propylpyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

1-(6-chloro-5-propylpyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (PubChem CID 63729949) has the molecular formula C16H24ClN3 and a molecular weight of 293.84 g/mol. Its IUPAC name is 1-(6-chloro-5-propylpyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.

Molecular Properties

Compound Name1-(6-chloro-5-propylpyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
PubChem CID63729949
Molecular FormulaC16H24ClN3
Molecular Weight293.84 g/mol
Exact Mass293.17
IUPAC Name1-(6-chloro-5-propylpyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESCCCc1c(Cl)ncnc1N1CCCC2CCCCC21
InChIInChI=1S/C16H24ClN3/c1-2-6-13-15(17)18-11-19-16(13)20-10-5-8-12-7-3-4-9-14(12)20/h11-12,14H,2-10H2,1H3
InChIKeyNWLSXHBNCNEBQG-UHFFFAOYSA-N
XLogP4.24
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.84
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-5-propylpyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The IUPAC name of 1-(6-chloro-5-propylpyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (CID 63729949) is 1-(6-chloro-5-propylpyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.
What is the SMILES notation for 1-(6-chloro-5-propylpyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The canonical SMILES for 1-(6-chloro-5-propylpyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is CCCc1c(Cl)ncnc1N1CCCC2CCCCC21.
What is the InChIKey of 1-(6-chloro-5-propylpyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The InChIKey is NWLSXHBNCNEBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN3/c1-2-6-13-15(17)18-11-19-16(13)20-10-5-8-12-7-3-4-9-14(12)20/h11-12,14H,2-10H2,1H3.
What are the key properties of 1-(6-chloro-5-propylpyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
1-(6-chloro-5-propylpyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline has a molecular weight of 293.84 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-5-propylpyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is sourced from PubChem (CID 63729949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).