1-(6-chloro-5-ethylpyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole

C14H20ClN3 — CID 82750250

IUPAC1-(6-chloro-5-ethylpyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole
SMILESCCc1c(Cl)ncnc1N1CCC2CCCCC21
InChIInChI=1S/C14H20ClN3/c1-2-11-13(15)16-9-17-14(11)18-8-7-10-5-3-4-6-12(10)18/h9-10,12H,2-8H2,1H3
InChIKeyNBNPNLVHDDDOON-UHFFFAOYSA-N
MW265.79 g/mol
LogP3.46
Rot. Bonds2

About 1-(6-chloro-5-ethylpyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole

1-(6-chloro-5-ethylpyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole (PubChem CID 82750250) has the molecular formula C14H20ClN3 and a molecular weight of 265.79 g/mol. Its IUPAC name is 1-(6-chloro-5-ethylpyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole.

Molecular Properties

Compound Name1-(6-chloro-5-ethylpyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole
PubChem CID82750250
Molecular FormulaC14H20ClN3
Molecular Weight265.79 g/mol
Exact Mass265.13
IUPAC Name1-(6-chloro-5-ethylpyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole
SMILESCCc1c(Cl)ncnc1N1CCC2CCCCC21
InChIInChI=1S/C14H20ClN3/c1-2-11-13(15)16-9-17-14(11)18-8-7-10-5-3-4-6-12(10)18/h9-10,12H,2-8H2,1H3
InChIKeyNBNPNLVHDDDOON-UHFFFAOYSA-N
XLogP3.46
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.79
LogP ≤ 53.46
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-ethylpyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole?
The IUPAC name of 1-(6-chloro-5-ethylpyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole (CID 82750250) is 1-(6-chloro-5-ethylpyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole.
What is the SMILES notation for 1-(6-chloro-5-ethylpyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole?
The canonical SMILES for 1-(6-chloro-5-ethylpyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole is CCc1c(Cl)ncnc1N1CCC2CCCCC21.
What is the InChIKey of 1-(6-chloro-5-ethylpyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole?
The InChIKey is NBNPNLVHDDDOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3/c1-2-11-13(15)16-9-17-14(11)18-8-7-10-5-3-4-6-12(10)18/h9-10,12H,2-8H2,1H3.
What are the key properties of 1-(6-chloro-5-ethylpyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole?
1-(6-chloro-5-ethylpyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole has a molecular weight of 265.79 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-5-ethylpyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole is sourced from PubChem (CID 82750250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).