tert-butyl N-(6-bromo-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)-N-methylcarbamate

C13H16BrN3O4S — CID 165129290

IUPACtert-butyl N-(6-bromo-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)-N-methylcarbamate
SMILESCc1c(Br)sc2[nH]c(=O)n(N(C)C(=O)OC(C)(C)C)c(=O)c12
InChIInChI=1S/C13H16BrN3O4S/c1-6-7-9(22-8(6)14)15-11(19)17(10(7)18)16(5)12(20)21-13(2,3)4/h1-5H3,(H,15,19)
InChIKeyHHGGFTFZQRUEER-UHFFFAOYSA-N
MW390.26 g/mol
LogP2.33
Rot. Bonds1

About tert-butyl N-(6-bromo-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)-N-methylcarbamate

tert-butyl N-(6-bromo-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)-N-methylcarbamate (PubChem CID 165129290) has the molecular formula C13H16BrN3O4S and a molecular weight of 390.26 g/mol. Its IUPAC name is tert-butyl N-(6-bromo-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(6-bromo-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)-N-methylcarbamate
PubChem CID165129290
Molecular FormulaC13H16BrN3O4S
Molecular Weight390.26 g/mol
Exact Mass389.00
IUPAC Nametert-butyl N-(6-bromo-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)-N-methylcarbamate
SMILESCc1c(Br)sc2[nH]c(=O)n(N(C)C(=O)OC(C)(C)C)c(=O)c12
InChIInChI=1S/C13H16BrN3O4S/c1-6-7-9(22-8(6)14)15-11(19)17(10(7)18)16(5)12(20)21-13(2,3)4/h1-5H3,(H,15,19)
InChIKeyHHGGFTFZQRUEER-UHFFFAOYSA-N
XLogP2.33
TPSA84.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.26
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(6-bromo-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)-N-methylcarbamate?
The IUPAC name of tert-butyl N-(6-bromo-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)-N-methylcarbamate (CID 165129290) is tert-butyl N-(6-bromo-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-(6-bromo-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)-N-methylcarbamate?
The canonical SMILES for tert-butyl N-(6-bromo-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)-N-methylcarbamate is Cc1c(Br)sc2[nH]c(=O)n(N(C)C(=O)OC(C)(C)C)c(=O)c12.
What is the InChIKey of tert-butyl N-(6-bromo-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)-N-methylcarbamate?
The InChIKey is HHGGFTFZQRUEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O4S/c1-6-7-9(22-8(6)14)15-11(19)17(10(7)18)16(5)12(20)21-13(2,3)4/h1-5H3,(H,15,19).
What are the key properties of tert-butyl N-(6-bromo-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)-N-methylcarbamate?
tert-butyl N-(6-bromo-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)-N-methylcarbamate has a molecular weight of 390.26 g/mol, XLogP of 2.33, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(6-bromo-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)-N-methylcarbamate is sourced from PubChem (CID 165129290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).