3-(3,3-difluorocyclobutyl)-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde

C15H16F2N2O4S — CID 134366465

IUPAC3-(3,3-difluorocyclobutyl)-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde
SMILESCOCCn1c(=O)n(C2CC(F)(F)C2)c(=O)c2c(C)c(C=O)sc21
InChIInChI=1S/C15H16F2N2O4S/c1-8-10(7-20)24-13-11(8)12(21)19(9-5-15(16,17)6-9)14(22)18(13)3-4-23-2/h7,9H,3-6H2,1-2H3
InChIKeyCNEJZUZTULSNHP-UHFFFAOYSA-N
MW358.37 g/mol
LogP1.96
Rot. Bonds5

About 3-(3,3-difluorocyclobutyl)-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde

3-(3,3-difluorocyclobutyl)-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde (PubChem CID 134366465) has the molecular formula C15H16F2N2O4S and a molecular weight of 358.37 g/mol. Its IUPAC name is 3-(3,3-difluorocyclobutyl)-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde.

Molecular Properties

Compound Name3-(3,3-difluorocyclobutyl)-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde
PubChem CID134366465
Molecular FormulaC15H16F2N2O4S
Molecular Weight358.37 g/mol
Exact Mass358.08
IUPAC Name3-(3,3-difluorocyclobutyl)-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde
SMILESCOCCn1c(=O)n(C2CC(F)(F)C2)c(=O)c2c(C)c(C=O)sc21
InChIInChI=1S/C15H16F2N2O4S/c1-8-10(7-20)24-13-11(8)12(21)19(9-5-15(16,17)6-9)14(22)18(13)3-4-23-2/h7,9H,3-6H2,1-2H3
InChIKeyCNEJZUZTULSNHP-UHFFFAOYSA-N
XLogP1.96
TPSA70.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.37
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-cyclopropyl-1-(4-fluorobutyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde
CID 134385010
3-(2-ethoxyethyl)-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde
CID 134305412
N-[[1-(2-methoxyethyl)-5-methyl-2,4-dioxo-3-spiro[3.3]heptan-2-ylthieno[2,3-d]pyrimidin-6-yl]methylamino]formamide
CID 134384541
3-(2-methoxyethyl)-5-methyl-1-(oxetan-2-ylmethyl)-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde
CID 122574783
ethyl 2-[6-formyl-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate
CID 134318432
3-cyclopropyl-1-[(2,2-difluorocyclopentyl)methyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde
CID 134366715
1-[(3,3-difluorocyclopentyl)methyl]-5-methyl-3-[(1S,2S)-2-methylcyclopropyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde
CID 134385408
6-[(2-aminoethylamino)methyl]-3-cyclopentyl-1-(2-methoxyethyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione
CID 134366599
3-(3-methoxycyclobutyl)-1-(2-methoxyethyl)-5-methyl-6-[(2-methylhydrazinyl)methyl]thieno[2,3-d]pyrimidine-2,4-dione
CID 134384959
methyl N-[1-[[3-(3,3-difluorocyclobutyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]-4,5-dihydroimidazol-2-yl]carbamate
CID 134366537
1,3,5-trimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde
CID 20692617
6-[(2,3-dioxopiperazin-1-yl)methyl]-3-(3-methoxycyclobutyl)-1-(2-methoxyethyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione
CID 134384695

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-difluorocyclobutyl)-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde?
The IUPAC name of 3-(3,3-difluorocyclobutyl)-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde (CID 134366465) is 3-(3,3-difluorocyclobutyl)-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde.
What is the SMILES notation for 3-(3,3-difluorocyclobutyl)-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde?
The canonical SMILES for 3-(3,3-difluorocyclobutyl)-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde is COCCn1c(=O)n(C2CC(F)(F)C2)c(=O)c2c(C)c(C=O)sc21.
What is the InChIKey of 3-(3,3-difluorocyclobutyl)-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde?
The InChIKey is CNEJZUZTULSNHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N2O4S/c1-8-10(7-20)24-13-11(8)12(21)19(9-5-15(16,17)6-9)14(22)18(13)3-4-23-2/h7,9H,3-6H2,1-2H3.
What are the key properties of 3-(3,3-difluorocyclobutyl)-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde?
3-(3,3-difluorocyclobutyl)-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde has a molecular weight of 358.37 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-difluorocyclobutyl)-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde is sourced from PubChem (CID 134366465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).