2-(6-chloro-2-cyclopropylpyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

C16H22ClN3O — CID 81108646

IUPAC2-(6-chloro-2-cyclopropylpyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESOC12CCCCC1CN(c1cc(Cl)nc(C3CC3)n1)CC2
InChIInChI=1S/C16H22ClN3O/c17-13-9-14(19-15(18-13)11-4-5-11)20-8-7-16(21)6-2-1-3-12(16)10-20/h9,11-12,21H,1-8,10H2
InChIKeyQRQXOZROINLEQA-UHFFFAOYSA-N
MW307.83 g/mol
LogP3.14
Rot. Bonds2

About 2-(6-chloro-2-cyclopropylpyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

2-(6-chloro-2-cyclopropylpyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (PubChem CID 81108646) has the molecular formula C16H22ClN3O and a molecular weight of 307.83 g/mol. Its IUPAC name is 2-(6-chloro-2-cyclopropylpyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.

Molecular Properties

Compound Name2-(6-chloro-2-cyclopropylpyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
PubChem CID81108646
Molecular FormulaC16H22ClN3O
Molecular Weight307.83 g/mol
Exact Mass307.15
IUPAC Name2-(6-chloro-2-cyclopropylpyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESOC12CCCCC1CN(c1cc(Cl)nc(C3CC3)n1)CC2
InChIInChI=1S/C16H22ClN3O/c17-13-9-14(19-15(18-13)11-4-5-11)20-8-7-16(21)6-2-1-3-12(16)10-20/h9,11-12,21H,1-8,10H2
InChIKeyQRQXOZROINLEQA-UHFFFAOYSA-N
XLogP3.14
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.83
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-2-cyclopropylpyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The IUPAC name of 2-(6-chloro-2-cyclopropylpyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (CID 81108646) is 2-(6-chloro-2-cyclopropylpyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.
What is the SMILES notation for 2-(6-chloro-2-cyclopropylpyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The canonical SMILES for 2-(6-chloro-2-cyclopropylpyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is OC12CCCCC1CN(c1cc(Cl)nc(C3CC3)n1)CC2.
What is the InChIKey of 2-(6-chloro-2-cyclopropylpyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The InChIKey is QRQXOZROINLEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O/c17-13-9-14(19-15(18-13)11-4-5-11)20-8-7-16(21)6-2-1-3-12(16)10-20/h9,11-12,21H,1-8,10H2.
What are the key properties of 2-(6-chloro-2-cyclopropylpyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
2-(6-chloro-2-cyclopropylpyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol has a molecular weight of 307.83 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-2-cyclopropylpyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is sourced from PubChem (CID 81108646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).