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

C15H22ClN3 — CID 63729947

IUPAC2-(6-chloro-2,5-dimethylpyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
SMILESCc1nc(Cl)c(C)c(N2CCC3CCCCC3C2)n1
InChIInChI=1S/C15H22ClN3/c1-10-14(16)17-11(2)18-15(10)19-8-7-12-5-3-4-6-13(12)9-19/h12-13H,3-9H2,1-2H3
InChIKeyOOXPCQWLZOZJRE-UHFFFAOYSA-N
MW279.81 g/mol
LogP3.76
Rot. Bonds1

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

2-(6-chloro-2,5-dimethylpyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (PubChem CID 63729947) has the molecular formula C15H22ClN3 and a molecular weight of 279.81 g/mol. Its IUPAC name is 2-(6-chloro-2,5-dimethylpyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(6-chloro-2,5-dimethylpyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
PubChem CID63729947
Molecular FormulaC15H22ClN3
Molecular Weight279.81 g/mol
Exact Mass279.15
IUPAC Name2-(6-chloro-2,5-dimethylpyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
SMILESCc1nc(Cl)c(C)c(N2CCC3CCCCC3C2)n1
InChIInChI=1S/C15H22ClN3/c1-10-14(16)17-11(2)18-15(10)19-8-7-12-5-3-4-6-13(12)9-19/h12-13H,3-9H2,1-2H3
InChIKeyOOXPCQWLZOZJRE-UHFFFAOYSA-N
XLogP3.76
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.81
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-2,5-dimethylpyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The IUPAC name of 2-(6-chloro-2,5-dimethylpyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (CID 63729947) is 2-(6-chloro-2,5-dimethylpyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline.
What is the SMILES notation for 2-(6-chloro-2,5-dimethylpyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The canonical SMILES for 2-(6-chloro-2,5-dimethylpyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline is Cc1nc(Cl)c(C)c(N2CCC3CCCCC3C2)n1.
What is the InChIKey of 2-(6-chloro-2,5-dimethylpyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The InChIKey is OOXPCQWLZOZJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3/c1-10-14(16)17-11(2)18-15(10)19-8-7-12-5-3-4-6-13(12)9-19/h12-13H,3-9H2,1-2H3.
What are the key properties of 2-(6-chloro-2,5-dimethylpyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
2-(6-chloro-2,5-dimethylpyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline has a molecular weight of 279.81 g/mol, XLogP of 3.76, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-2,5-dimethylpyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline is sourced from PubChem (CID 63729947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).