5-bromo-4-(4-hydroxy-4-methylazepan-1-yl)-1H-pyrimidin-6-one

C11H16BrN3O2 — CID 136868752

IUPAC5-bromo-4-(4-hydroxy-4-methylazepan-1-yl)-1H-pyrimidin-6-one
SMILESCC1(O)CCCN(c2nc[nH]c(=O)c2Br)CC1
InChIInChI=1S/C11H16BrN3O2/c1-11(17)3-2-5-15(6-4-11)9-8(12)10(16)14-7-13-9/h7,17H,2-6H2,1H3,(H,13,14,16)
InChIKeyCUUIZOBZGHPSRQ-UHFFFAOYSA-N
MW302.17 g/mol
LogP1.27
Rot. Bonds1

About 5-bromo-4-(4-hydroxy-4-methylazepan-1-yl)-1H-pyrimidin-6-one

5-bromo-4-(4-hydroxy-4-methylazepan-1-yl)-1H-pyrimidin-6-one (PubChem CID 136868752) has the molecular formula C11H16BrN3O2 and a molecular weight of 302.17 g/mol. Its IUPAC name is 5-bromo-4-(4-hydroxy-4-methylazepan-1-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-(4-hydroxy-4-methylazepan-1-yl)-1H-pyrimidin-6-one
PubChem CID136868752
Molecular FormulaC11H16BrN3O2
Molecular Weight302.17 g/mol
Exact Mass301.04
IUPAC Name5-bromo-4-(4-hydroxy-4-methylazepan-1-yl)-1H-pyrimidin-6-one
SMILESCC1(O)CCCN(c2nc[nH]c(=O)c2Br)CC1
InChIInChI=1S/C11H16BrN3O2/c1-11(17)3-2-5-15(6-4-11)9-8(12)10(16)14-7-13-9/h7,17H,2-6H2,1H3,(H,13,14,16)
InChIKeyCUUIZOBZGHPSRQ-UHFFFAOYSA-N
XLogP1.27
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-4-(4-hydroxy-4-methylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 136958031
5-bromo-4-(1,4-diazepan-1-yl)-1H-pyrimidin-6-one
CID 136958157
5-bromo-4-(2,8-diazaspiro[5.5]undecan-2-yl)-1H-pyrimidin-6-one
CID 136742763
5-bromo-4-(4-piperidin-1-ylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 136957573
4-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-5-bromo-1H-pyrimidin-6-one
CID 136958028
4-(3,3-dimethylpiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one
CID 136957881
1-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-4-methylazepan-4-ol
CID 107407331
5-bromo-4-[(3S)-3-hydroxypyrrolidin-1-yl]-1H-pyrimidin-6-one
CID 136900947
1-(5-bromopyrimidin-4-yl)-4-methylazepan-4-ol
CID 107407437
5-bromo-4-[3-(hydroxymethyl)azetidin-1-yl]-1H-pyrimidin-6-one
CID 136979756
5-bromo-4-[3-(ethylaminomethyl)piperidin-1-yl]-1H-pyrimidin-6-one
CID 136989739
5-bromo-4-(3,4-dimethylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 136958113

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(4-hydroxy-4-methylazepan-1-yl)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-(4-hydroxy-4-methylazepan-1-yl)-1H-pyrimidin-6-one (CID 136868752) is 5-bromo-4-(4-hydroxy-4-methylazepan-1-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-(4-hydroxy-4-methylazepan-1-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-(4-hydroxy-4-methylazepan-1-yl)-1H-pyrimidin-6-one is CC1(O)CCCN(c2nc[nH]c(=O)c2Br)CC1.
What is the InChIKey of 5-bromo-4-(4-hydroxy-4-methylazepan-1-yl)-1H-pyrimidin-6-one?
The InChIKey is CUUIZOBZGHPSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O2/c1-11(17)3-2-5-15(6-4-11)9-8(12)10(16)14-7-13-9/h7,17H,2-6H2,1H3,(H,13,14,16).
What are the key properties of 5-bromo-4-(4-hydroxy-4-methylazepan-1-yl)-1H-pyrimidin-6-one?
5-bromo-4-(4-hydroxy-4-methylazepan-1-yl)-1H-pyrimidin-6-one has a molecular weight of 302.17 g/mol, XLogP of 1.27, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(4-hydroxy-4-methylazepan-1-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136868752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).