(4aR,8aR)-1-(6-bromo-2-tert-butylpyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

C17H26BrN3 — CID 102727553

IUPAC(4aR,8aR)-1-(6-bromo-2-tert-butylpyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESCC(C)(C)c1nc(Br)cc(N2CCC[C@H]3CCCC[C@H]32)n1
InChIInChI=1S/C17H26BrN3/c1-17(2,3)16-19-14(18)11-15(20-16)21-10-6-8-12-7-4-5-9-13(12)21/h11-13H,4-10H2,1-3H3/t12-,13-/m1/s1
InChIKeyIOVFMTDSWVIOBB-CHWSQXEVSA-N
MW352.32 g/mol
LogP4.70
Rot. Bonds1

About (4aR,8aR)-1-(6-bromo-2-tert-butylpyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

(4aR,8aR)-1-(6-bromo-2-tert-butylpyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (PubChem CID 102727553) has the molecular formula C17H26BrN3 and a molecular weight of 352.32 g/mol. Its IUPAC name is (4aR,8aR)-1-(6-bromo-2-tert-butylpyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.

Molecular Properties

Compound Name(4aR,8aR)-1-(6-bromo-2-tert-butylpyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
PubChem CID102727553
Molecular FormulaC17H26BrN3
Molecular Weight352.32 g/mol
Exact Mass351.13
IUPAC Name(4aR,8aR)-1-(6-bromo-2-tert-butylpyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESCC(C)(C)c1nc(Br)cc(N2CCC[C@H]3CCCC[C@H]32)n1
InChIInChI=1S/C17H26BrN3/c1-17(2,3)16-19-14(18)11-15(20-16)21-10-6-8-12-7-4-5-9-13(12)21/h11-13H,4-10H2,1-3H3/t12-,13-/m1/s1
InChIKeyIOVFMTDSWVIOBB-CHWSQXEVSA-N
XLogP4.70
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4aR,8aR)-1-(6-bromo-2-tert-butylpyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-1-(6-bromo-2-tert-butylpyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The IUPAC name of (4aR,8aR)-1-(6-bromo-2-tert-butylpyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (CID 102727553) is (4aR,8aR)-1-(6-bromo-2-tert-butylpyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.
What is the SMILES notation for (4aR,8aR)-1-(6-bromo-2-tert-butylpyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The canonical SMILES for (4aR,8aR)-1-(6-bromo-2-tert-butylpyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is CC(C)(C)c1nc(Br)cc(N2CCC[C@H]3CCCC[C@H]32)n1.
What is the InChIKey of (4aR,8aR)-1-(6-bromo-2-tert-butylpyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The InChIKey is IOVFMTDSWVIOBB-CHWSQXEVSA-N. The full InChI is InChI=1S/C17H26BrN3/c1-17(2,3)16-19-14(18)11-15(20-16)21-10-6-8-12-7-4-5-9-13(12)21/h11-13H,4-10H2,1-3H3/t12-,13-/m1/s1.
What are the key properties of (4aR,8aR)-1-(6-bromo-2-tert-butylpyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
(4aR,8aR)-1-(6-bromo-2-tert-butylpyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline has a molecular weight of 352.32 g/mol, XLogP of 4.70, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-1-(6-bromo-2-tert-butylpyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is sourced from PubChem (CID 102727553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).