5-bromo-4-(1,4-thiazepan-4-yl)-1H-pyrimidin-6-one

C9H12BrN3OS — CID 136970986

IUPAC5-bromo-4-(1,4-thiazepan-4-yl)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2CCCSCC2)c1Br
InChIInChI=1S/C9H12BrN3OS/c10-7-8(11-6-12-9(7)14)13-2-1-4-15-5-3-13/h6H,1-5H2,(H,11,12,14)
InChIKeyBPCQSOUGYASXJJ-UHFFFAOYSA-N
MW290.19 g/mol
LogP1.48
Rot. Bonds1

About 5-bromo-4-(1,4-thiazepan-4-yl)-1H-pyrimidin-6-one

5-bromo-4-(1,4-thiazepan-4-yl)-1H-pyrimidin-6-one (PubChem CID 136970986) has the molecular formula C9H12BrN3OS and a molecular weight of 290.19 g/mol. Its IUPAC name is 5-bromo-4-(1,4-thiazepan-4-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-(1,4-thiazepan-4-yl)-1H-pyrimidin-6-one
PubChem CID136970986
Molecular FormulaC9H12BrN3OS
Molecular Weight290.19 g/mol
Exact Mass288.99
IUPAC Name5-bromo-4-(1,4-thiazepan-4-yl)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2CCCSCC2)c1Br
InChIInChI=1S/C9H12BrN3OS/c10-7-8(11-6-12-9(7)14)13-2-1-4-15-5-3-13/h6H,1-5H2,(H,11,12,14)
InChIKeyBPCQSOUGYASXJJ-UHFFFAOYSA-N
XLogP1.48
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.19
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-4-(thiolan-3-ylamino)-1H-pyrimidin-6-one
CID 136726597
5-bromo-4-(1,1-dioxo-1,4-thiazepan-4-yl)-1H-pyrimidin-6-one
CID 136733803
5-bromo-4-(7,7-dimethyl-1,4-thiazepan-4-yl)-1H-pyrimidin-6-one
CID 136905777
5-bromo-4-(2,6-dimethylthiomorpholin-4-yl)-1H-pyrimidin-6-one
CID 136957900
5-bromo-4-thiomorpholin-4-yl-1H-pyrimidin-6-one
CID 136970719
5-bromo-4-[methyl(thiolan-3-yl)amino]-1H-pyrimidin-6-one
CID 136970760
5-chloro-4-(1,4-thiazepan-4-yl)-1H-pyrimidin-6-one
CID 136970985
5-iodo-4-(1,4-thiazepan-4-yl)-1H-pyrimidin-6-one
CID 136970987
5-bromo-4-(3-methylthiomorpholin-4-yl)-1H-pyrimidin-6-one
CID 136971320
5-bromo-4-[methyl(2-methylsulfanylethyl)amino]-1H-pyrimidin-6-one
CID 136971570
5-bromo-4-[methyl(1-methylsulfanylbutan-2-yl)amino]-1H-pyrimidin-6-one
CID 136971573
5-bromo-4-[methyl(1-methylsulfanylpropan-2-yl)amino]-1H-pyrimidin-6-one
CID 136971576

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(1,4-thiazepan-4-yl)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-(1,4-thiazepan-4-yl)-1H-pyrimidin-6-one (CID 136970986) is 5-bromo-4-(1,4-thiazepan-4-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-(1,4-thiazepan-4-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-(1,4-thiazepan-4-yl)-1H-pyrimidin-6-one is O=c1[nH]cnc(N2CCCSCC2)c1Br.
What is the InChIKey of 5-bromo-4-(1,4-thiazepan-4-yl)-1H-pyrimidin-6-one?
The InChIKey is BPCQSOUGYASXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN3OS/c10-7-8(11-6-12-9(7)14)13-2-1-4-15-5-3-13/h6H,1-5H2,(H,11,12,14).
What are the key properties of 5-bromo-4-(1,4-thiazepan-4-yl)-1H-pyrimidin-6-one?
5-bromo-4-(1,4-thiazepan-4-yl)-1H-pyrimidin-6-one has a molecular weight of 290.19 g/mol, XLogP of 1.48, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(1,4-thiazepan-4-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136970986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).