1-(5-bromopyrimidin-4-yl)-4-methylazepan-4-ol

C11H16BrN3O — CID 107407437

IUPAC1-(5-bromopyrimidin-4-yl)-4-methylazepan-4-ol
SMILESCC1(O)CCCN(c2ncncc2Br)CC1
InChIInChI=1S/C11H16BrN3O/c1-11(16)3-2-5-15(6-4-11)10-9(12)7-13-8-14-10/h7-8,16H,2-6H2,1H3
InChIKeyWWOPENIBASYVMP-UHFFFAOYSA-N
MW286.17 g/mol
LogP1.98
Rot. Bonds1

About 1-(5-bromopyrimidin-4-yl)-4-methylazepan-4-ol

1-(5-bromopyrimidin-4-yl)-4-methylazepan-4-ol (PubChem CID 107407437) has the molecular formula C11H16BrN3O and a molecular weight of 286.17 g/mol. Its IUPAC name is 1-(5-bromopyrimidin-4-yl)-4-methylazepan-4-ol.

Molecular Properties

Compound Name1-(5-bromopyrimidin-4-yl)-4-methylazepan-4-ol
PubChem CID107407437
Molecular FormulaC11H16BrN3O
Molecular Weight286.17 g/mol
Exact Mass285.05
IUPAC Name1-(5-bromopyrimidin-4-yl)-4-methylazepan-4-ol
SMILESCC1(O)CCCN(c2ncncc2Br)CC1
InChIInChI=1S/C11H16BrN3O/c1-11(16)3-2-5-15(6-4-11)10-9(12)7-13-8-14-10/h7-8,16H,2-6H2,1H3
InChIKeyWWOPENIBASYVMP-UHFFFAOYSA-N
XLogP1.98
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromopyrimidin-4-yl)-4-methylazepan-4-ol?
The IUPAC name of 1-(5-bromopyrimidin-4-yl)-4-methylazepan-4-ol (CID 107407437) is 1-(5-bromopyrimidin-4-yl)-4-methylazepan-4-ol.
What is the SMILES notation for 1-(5-bromopyrimidin-4-yl)-4-methylazepan-4-ol?
The canonical SMILES for 1-(5-bromopyrimidin-4-yl)-4-methylazepan-4-ol is CC1(O)CCCN(c2ncncc2Br)CC1.
What is the InChIKey of 1-(5-bromopyrimidin-4-yl)-4-methylazepan-4-ol?
The InChIKey is WWOPENIBASYVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O/c1-11(16)3-2-5-15(6-4-11)10-9(12)7-13-8-14-10/h7-8,16H,2-6H2,1H3.
What are the key properties of 1-(5-bromopyrimidin-4-yl)-4-methylazepan-4-ol?
1-(5-bromopyrimidin-4-yl)-4-methylazepan-4-ol has a molecular weight of 286.17 g/mol, XLogP of 1.98, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromopyrimidin-4-yl)-4-methylazepan-4-ol is sourced from PubChem (CID 107407437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).