4-(5-bromopyrimidin-2-yl)-7,7-dimethyl-1,4-thiazepane

C11H16BrN3S — CID 107269428

IUPAC4-(5-bromopyrimidin-2-yl)-7,7-dimethyl-1,4-thiazepane
SMILESCC1(C)CCN(c2ncc(Br)cn2)CCS1
InChIInChI=1S/C11H16BrN3S/c1-11(2)3-4-15(5-6-16-11)10-13-7-9(12)8-14-10/h7-8H,3-6H2,1-2H3
InChIKeyBWAQYZHRNXLVFG-UHFFFAOYSA-N
MW302.24 g/mol
LogP2.96
Rot. Bonds1

About 4-(5-bromopyrimidin-2-yl)-7,7-dimethyl-1,4-thiazepane

4-(5-bromopyrimidin-2-yl)-7,7-dimethyl-1,4-thiazepane (PubChem CID 107269428) has the molecular formula C11H16BrN3S and a molecular weight of 302.24 g/mol. Its IUPAC name is 4-(5-bromopyrimidin-2-yl)-7,7-dimethyl-1,4-thiazepane.

Molecular Properties

Compound Name4-(5-bromopyrimidin-2-yl)-7,7-dimethyl-1,4-thiazepane
PubChem CID107269428
Molecular FormulaC11H16BrN3S
Molecular Weight302.24 g/mol
Exact Mass301.02
IUPAC Name4-(5-bromopyrimidin-2-yl)-7,7-dimethyl-1,4-thiazepane
SMILESCC1(C)CCN(c2ncc(Br)cn2)CCS1
InChIInChI=1S/C11H16BrN3S/c1-11(2)3-4-15(5-6-16-11)10-13-7-9(12)8-14-10/h7-8H,3-6H2,1-2H3
InChIKeyBWAQYZHRNXLVFG-UHFFFAOYSA-N
XLogP2.96
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.24
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[2-(7,7-dimethyl-1,4-thiazepan-4-yl)pyrimidin-5-yl]methyl]cyclopropanamine
CID 107457100
N-[[2-(7,7-dimethyl-1,4-thiazepan-4-yl)pyrimidin-5-yl]methyl]-2-methoxyethanamine
CID 107457104
5-(5-bromopyrimidin-2-yl)-5-azaspiro[2.4]heptane
CID 131000915
4-(5-bromo-3-fluoro-2-pyridinyl)-2,2-dimethylthiomorpholine
CID 104924680
5-bromo-2-piperazin-1-ylpyrimidine;ethane
CID 143817069
1-[1-(5-bromopyrimidin-2-yl)-3-methylpyrrolidin-3-yl]-N-methylmethanamine
CID 106321701
(1S)-1-[5-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-pyridinyl]ethanamine
CID 107455795
4-(3-bromo-5-methyl-2-pyridinyl)-2,2-dimethylthiomorpholine
CID 105368103
2-[6-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-pyridinyl]ethanamine
CID 107459835
1-(5-bromopyrimidin-2-yl)-4-(3,5-dimethoxyphenyl)piperidin-4-ol
CID 133362597
1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]but-2-en-1-one
CID 78968098
7-(5-bromopyrimidin-2-yl)-1-oxa-7-azaspiro[3.4]octane
CID 138050031

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromopyrimidin-2-yl)-7,7-dimethyl-1,4-thiazepane?
The IUPAC name of 4-(5-bromopyrimidin-2-yl)-7,7-dimethyl-1,4-thiazepane (CID 107269428) is 4-(5-bromopyrimidin-2-yl)-7,7-dimethyl-1,4-thiazepane.
What is the SMILES notation for 4-(5-bromopyrimidin-2-yl)-7,7-dimethyl-1,4-thiazepane?
The canonical SMILES for 4-(5-bromopyrimidin-2-yl)-7,7-dimethyl-1,4-thiazepane is CC1(C)CCN(c2ncc(Br)cn2)CCS1.
What is the InChIKey of 4-(5-bromopyrimidin-2-yl)-7,7-dimethyl-1,4-thiazepane?
The InChIKey is BWAQYZHRNXLVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3S/c1-11(2)3-4-15(5-6-16-11)10-13-7-9(12)8-14-10/h7-8H,3-6H2,1-2H3.
What are the key properties of 4-(5-bromopyrimidin-2-yl)-7,7-dimethyl-1,4-thiazepane?
4-(5-bromopyrimidin-2-yl)-7,7-dimethyl-1,4-thiazepane has a molecular weight of 302.24 g/mol, XLogP of 2.96, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromopyrimidin-2-yl)-7,7-dimethyl-1,4-thiazepane is sourced from PubChem (CID 107269428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).