5-bromo-4-(7,7-dimethyl-1,4-thiazepan-4-yl)-1H-pyrimidin-6-one

C11H16BrN3OS — CID 136905777

IUPAC5-bromo-4-(7,7-dimethyl-1,4-thiazepan-4-yl)-1H-pyrimidin-6-one
SMILESCC1(C)CCN(c2nc[nH]c(=O)c2Br)CCS1
InChIInChI=1S/C11H16BrN3OS/c1-11(2)3-4-15(5-6-17-11)9-8(12)10(16)14-7-13-9/h7H,3-6H2,1-2H3,(H,13,14,16)
InChIKeyCUXCDTADDFNURY-UHFFFAOYSA-N
MW318.24 g/mol
LogP2.25
Rot. Bonds1

About 5-bromo-4-(7,7-dimethyl-1,4-thiazepan-4-yl)-1H-pyrimidin-6-one

5-bromo-4-(7,7-dimethyl-1,4-thiazepan-4-yl)-1H-pyrimidin-6-one (PubChem CID 136905777) has the molecular formula C11H16BrN3OS and a molecular weight of 318.24 g/mol. Its IUPAC name is 5-bromo-4-(7,7-dimethyl-1,4-thiazepan-4-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-(7,7-dimethyl-1,4-thiazepan-4-yl)-1H-pyrimidin-6-one
PubChem CID136905777
Molecular FormulaC11H16BrN3OS
Molecular Weight318.24 g/mol
Exact Mass317.02
IUPAC Name5-bromo-4-(7,7-dimethyl-1,4-thiazepan-4-yl)-1H-pyrimidin-6-one
SMILESCC1(C)CCN(c2nc[nH]c(=O)c2Br)CCS1
InChIInChI=1S/C11H16BrN3OS/c1-11(2)3-4-15(5-6-17-11)9-8(12)10(16)14-7-13-9/h7H,3-6H2,1-2H3,(H,13,14,16)
InChIKeyCUXCDTADDFNURY-UHFFFAOYSA-N
XLogP2.25
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.24
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(7,7-dimethyl-1,4-thiazepan-4-yl)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-(7,7-dimethyl-1,4-thiazepan-4-yl)-1H-pyrimidin-6-one (CID 136905777) is 5-bromo-4-(7,7-dimethyl-1,4-thiazepan-4-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-(7,7-dimethyl-1,4-thiazepan-4-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-(7,7-dimethyl-1,4-thiazepan-4-yl)-1H-pyrimidin-6-one is CC1(C)CCN(c2nc[nH]c(=O)c2Br)CCS1.
What is the InChIKey of 5-bromo-4-(7,7-dimethyl-1,4-thiazepan-4-yl)-1H-pyrimidin-6-one?
The InChIKey is CUXCDTADDFNURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3OS/c1-11(2)3-4-15(5-6-17-11)9-8(12)10(16)14-7-13-9/h7H,3-6H2,1-2H3,(H,13,14,16).
What are the key properties of 5-bromo-4-(7,7-dimethyl-1,4-thiazepan-4-yl)-1H-pyrimidin-6-one?
5-bromo-4-(7,7-dimethyl-1,4-thiazepan-4-yl)-1H-pyrimidin-6-one has a molecular weight of 318.24 g/mol, XLogP of 2.25, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(7,7-dimethyl-1,4-thiazepan-4-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136905777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).