(8-bromo-5-methylsulfanylimidazo[1,2-c]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid

C13H15BrN4O4S — CID 174230762

IUPAC(8-bromo-5-methylsulfanylimidazo[1,2-c]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
SMILESCSc1nc(N(C(=O)O)C(=O)OC(C)(C)C)c(Br)c2nccn12
InChIInChI=1S/C13H15BrN4O4S/c1-13(2,3)22-12(21)18(11(19)20)9-7(14)8-15-5-6-17(8)10(16-9)23-4/h5-6H,1-4H3,(H,19,20)
InChIKeyCBVWTSYZNFBFSL-UHFFFAOYSA-N
MW403.26 g/mol
LogP3.63
Rot. Bonds2

About (8-bromo-5-methylsulfanylimidazo[1,2-c]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid

(8-bromo-5-methylsulfanylimidazo[1,2-c]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid (PubChem CID 174230762) has the molecular formula C13H15BrN4O4S and a molecular weight of 403.26 g/mol. Its IUPAC name is (8-bromo-5-methylsulfanylimidazo[1,2-c]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid.

Molecular Properties

Compound Name(8-bromo-5-methylsulfanylimidazo[1,2-c]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
PubChem CID174230762
Molecular FormulaC13H15BrN4O4S
Molecular Weight403.26 g/mol
Exact Mass402.00
IUPAC Name(8-bromo-5-methylsulfanylimidazo[1,2-c]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
SMILESCSc1nc(N(C(=O)O)C(=O)OC(C)(C)C)c(Br)c2nccn12
InChIInChI=1S/C13H15BrN4O4S/c1-13(2,3)22-12(21)18(11(19)20)9-7(14)8-15-5-6-17(8)10(16-9)23-4/h5-6H,1-4H3,(H,19,20)
InChIKeyCBVWTSYZNFBFSL-UHFFFAOYSA-N
XLogP3.63
TPSA97.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.26
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3-fluoro-4-methyl-2-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 174161572
tert-butyl N-imidazo[1,2-a]pyrazin-8-yl-N-methylcarbamate
CID 141203596
(6-chloro-3-methoxypyrazin-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 170328874
[5-(8-aminoimidazo[1,2-a]pyridin-5-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 174233148
7-chloro-8-methyl-5-methylsulfanylimidazo[1,2-c]pyrimidine
CID 126739563
tert-butyl N-imidazo[1,2-a]pyridin-5-yl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 10520632
[5-bromo-3-(2-trimethylsilylethynyl)pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 86680732
tert-butyl N-(2-bromopyrimidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 142721523
tert-butyl N-(3-bromo-6-chloropyrazin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 118248910
(5-bromo-4-methyl-3-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 155271141
tert-butyl N-(3,5-dibromo-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 73213746
[6-(aminomethyl)-4-bromoisoquinolin-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 122457840

Frequently Asked Questions

What is the IUPAC name of (8-bromo-5-methylsulfanylimidazo[1,2-c]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?
The IUPAC name of (8-bromo-5-methylsulfanylimidazo[1,2-c]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid (CID 174230762) is (8-bromo-5-methylsulfanylimidazo[1,2-c]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid.
What is the SMILES notation for (8-bromo-5-methylsulfanylimidazo[1,2-c]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?
The canonical SMILES for (8-bromo-5-methylsulfanylimidazo[1,2-c]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid is CSc1nc(N(C(=O)O)C(=O)OC(C)(C)C)c(Br)c2nccn12.
What is the InChIKey of (8-bromo-5-methylsulfanylimidazo[1,2-c]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?
The InChIKey is CBVWTSYZNFBFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4O4S/c1-13(2,3)22-12(21)18(11(19)20)9-7(14)8-15-5-6-17(8)10(16-9)23-4/h5-6H,1-4H3,(H,19,20).
What are the key properties of (8-bromo-5-methylsulfanylimidazo[1,2-c]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?
(8-bromo-5-methylsulfanylimidazo[1,2-c]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid has a molecular weight of 403.26 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8-bromo-5-methylsulfanylimidazo[1,2-c]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid is sourced from PubChem (CID 174230762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).