3-(2-fluoro-2-methylpropyl)-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carbaldehyde

C12H13FN2O3S — CID 134305633

IUPAC3-(2-fluoro-2-methylpropyl)-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carbaldehyde
SMILESCc1c(C=O)sc2[nH]c(=O)n(CC(C)(C)F)c(=O)c12
InChIInChI=1S/C12H13FN2O3S/c1-6-7(4-16)19-9-8(6)10(17)15(11(18)14-9)5-12(2,3)13/h4H,5H2,1-3H3,(H,14,18)
InChIKeyAKBBBGFTATVJNM-UHFFFAOYSA-N
MW284.31 g/mol
LogP1.62
Rot. Bonds3

About 3-(2-fluoro-2-methylpropyl)-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carbaldehyde

3-(2-fluoro-2-methylpropyl)-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carbaldehyde (PubChem CID 134305633) has the molecular formula C12H13FN2O3S and a molecular weight of 284.31 g/mol. Its IUPAC name is 3-(2-fluoro-2-methylpropyl)-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carbaldehyde.

Molecular Properties

Compound Name3-(2-fluoro-2-methylpropyl)-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carbaldehyde
PubChem CID134305633
Molecular FormulaC12H13FN2O3S
Molecular Weight284.31 g/mol
Exact Mass284.06
IUPAC Name3-(2-fluoro-2-methylpropyl)-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carbaldehyde
SMILESCc1c(C=O)sc2[nH]c(=O)n(CC(C)(C)F)c(=O)c12
InChIInChI=1S/C12H13FN2O3S/c1-6-7(4-16)19-9-8(6)10(17)15(11(18)14-9)5-12(2,3)13/h4H,5H2,1-3H3,(H,14,18)
InChIKeyAKBBBGFTATVJNM-UHFFFAOYSA-N
XLogP1.62
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-2-methylpropyl)-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carbaldehyde?
The IUPAC name of 3-(2-fluoro-2-methylpropyl)-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carbaldehyde (CID 134305633) is 3-(2-fluoro-2-methylpropyl)-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carbaldehyde.
What is the SMILES notation for 3-(2-fluoro-2-methylpropyl)-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carbaldehyde?
The canonical SMILES for 3-(2-fluoro-2-methylpropyl)-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carbaldehyde is Cc1c(C=O)sc2[nH]c(=O)n(CC(C)(C)F)c(=O)c12.
What is the InChIKey of 3-(2-fluoro-2-methylpropyl)-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carbaldehyde?
The InChIKey is AKBBBGFTATVJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O3S/c1-6-7(4-16)19-9-8(6)10(17)15(11(18)14-9)5-12(2,3)13/h4H,5H2,1-3H3,(H,14,18).
What are the key properties of 3-(2-fluoro-2-methylpropyl)-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carbaldehyde?
3-(2-fluoro-2-methylpropyl)-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carbaldehyde has a molecular weight of 284.31 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-2-methylpropyl)-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carbaldehyde is sourced from PubChem (CID 134305633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).