6-bromo-5-(bromomethyl)-3-butyl-1-methylthieno[2,3-d]pyrimidine-2,4-dione

C12H14Br2N2O2S — CID 122543882

IUPAC6-bromo-5-(bromomethyl)-3-butyl-1-methylthieno[2,3-d]pyrimidine-2,4-dione
SMILESCCCCn1c(=O)c2c(CBr)c(Br)sc2n(C)c1=O
InChIInChI=1S/C12H14Br2N2O2S/c1-3-4-5-16-10(17)8-7(6-13)9(14)19-11(8)15(2)12(16)18/h3-6H2,1-2H3
InChIKeySYMGTTCDZDOAAC-UHFFFAOYSA-N
MW410.13 g/mol
LogP3.22
Rot. Bonds4

About 6-bromo-5-(bromomethyl)-3-butyl-1-methylthieno[2,3-d]pyrimidine-2,4-dione

6-bromo-5-(bromomethyl)-3-butyl-1-methylthieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 122543882) has the molecular formula C12H14Br2N2O2S and a molecular weight of 410.13 g/mol. Its IUPAC name is 6-bromo-5-(bromomethyl)-3-butyl-1-methylthieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-bromo-5-(bromomethyl)-3-butyl-1-methylthieno[2,3-d]pyrimidine-2,4-dione
PubChem CID122543882
Molecular FormulaC12H14Br2N2O2S
Molecular Weight410.13 g/mol
Exact Mass407.91
IUPAC Name6-bromo-5-(bromomethyl)-3-butyl-1-methylthieno[2,3-d]pyrimidine-2,4-dione
SMILESCCCCn1c(=O)c2c(CBr)c(Br)sc2n(C)c1=O
InChIInChI=1S/C12H14Br2N2O2S/c1-3-4-5-16-10(17)8-7(6-13)9(14)19-11(8)15(2)12(16)18/h3-6H2,1-2H3
InChIKeySYMGTTCDZDOAAC-UHFFFAOYSA-N
XLogP3.22
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.13
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

CID 159884033
CID 159884033
6-bromo-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1,5-dimethylthieno[2,3-d]pyrimidine-2,4-dione
CID 131737210
8-bromo-1-butyl-7-ethyl-3-methylpurine-2,6-dione
CID 90440976
1-butyl-3-ethyl-5-methyl-1,3,5-triazinane-2,4,6-trione
CID 166726321
2-(6-bromo-5-methyl-2,4-dioxo-1-pentylthieno[2,3-d]pyrimidin-3-yl)-N-tert-butylacetamide
CID 141463430
5-ethyl-1,3,6-trimethylthieno[2,3-d]pyrimidine-2,4-dione;molecular iodine
CID 157445527
1,3-dihexyl-5-methyl-1,3,5-triazinane-2,4,6-trione
CID 140791594
5,11-dipentyl-2,8-dithia-5,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-4,6,10,12-tetrone
CID 66897031
3-(bromomethyl)-1-butyl-6-tert-butylpyridin-2-one
CID 82523700
3-(bromomethyl)-1-butyl-6-methylpyridin-2-one
CID 82525141
3-butyl-2,5,6-trimethylthieno[2,3-d]pyrimidin-4-one
CID 23411257
1-benzyl-5-(bromomethyl)-3-methyl-6-(4-methylphenyl)thieno[2,3-d]pyrimidine-2,4-dione;ethane
CID 91443552

Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-(bromomethyl)-3-butyl-1-methylthieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 6-bromo-5-(bromomethyl)-3-butyl-1-methylthieno[2,3-d]pyrimidine-2,4-dione (CID 122543882) is 6-bromo-5-(bromomethyl)-3-butyl-1-methylthieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-bromo-5-(bromomethyl)-3-butyl-1-methylthieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-bromo-5-(bromomethyl)-3-butyl-1-methylthieno[2,3-d]pyrimidine-2,4-dione is CCCCn1c(=O)c2c(CBr)c(Br)sc2n(C)c1=O.
What is the InChIKey of 6-bromo-5-(bromomethyl)-3-butyl-1-methylthieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is SYMGTTCDZDOAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br2N2O2S/c1-3-4-5-16-10(17)8-7(6-13)9(14)19-11(8)15(2)12(16)18/h3-6H2,1-2H3.
What are the key properties of 6-bromo-5-(bromomethyl)-3-butyl-1-methylthieno[2,3-d]pyrimidine-2,4-dione?
6-bromo-5-(bromomethyl)-3-butyl-1-methylthieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 410.13 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-(bromomethyl)-3-butyl-1-methylthieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 122543882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).