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

C15H17FN2O3S — CID 134385010

IUPAC3-cyclopropyl-1-(4-fluorobutyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde
SMILESCc1c(C=O)sc2c1c(=O)n(C1CC1)c(=O)n2CCCCF
InChIInChI=1S/C15H17FN2O3S/c1-9-11(8-19)22-14-12(9)13(20)18(10-4-5-10)15(21)17(14)7-3-2-6-16/h8,10H,2-7H2,1H3
InChIKeyRWPIJKIRRLEXPM-UHFFFAOYSA-N
MW324.38 g/mol
LogP2.43
Rot. Bonds6

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

3-cyclopropyl-1-(4-fluorobutyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde (PubChem CID 134385010) has the molecular formula C15H17FN2O3S and a molecular weight of 324.38 g/mol. Its IUPAC name is 3-cyclopropyl-1-(4-fluorobutyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde.

Molecular Properties

Compound Name3-cyclopropyl-1-(4-fluorobutyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde
PubChem CID134385010
Molecular FormulaC15H17FN2O3S
Molecular Weight324.38 g/mol
Exact Mass324.09
IUPAC Name3-cyclopropyl-1-(4-fluorobutyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde
SMILESCc1c(C=O)sc2c1c(=O)n(C1CC1)c(=O)n2CCCCF
InChIInChI=1S/C15H17FN2O3S/c1-9-11(8-19)22-14-12(9)13(20)18(10-4-5-10)15(21)17(14)7-3-2-6-16/h8,10H,2-7H2,1H3
InChIKeyRWPIJKIRRLEXPM-UHFFFAOYSA-N
XLogP2.43
TPSA61.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-1-(4-fluorobutyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde
CID 134305507
3-cyclopropyl-1-[(2,2-difluorocyclopentyl)methyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde
CID 134366715
3-(3,3-difluorocyclobutyl)-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde
CID 134366465
tert-butyl 2-[[3-cyclopropyl-1-(2-fluoroethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylideneamino]acetate
CID 160880103
1,3,5-trimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde
CID 20692617
6-[(2-aminoethylamino)methyl]-3-cyclopropyl-5-methyl-1-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidine-2,4-dione
CID 134366703
1-[(3,3-difluorocyclopentyl)methyl]-5-methyl-3-[(1S,2S)-2-methylcyclopropyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde
CID 134385408
tert-butyl 2-[[3-cyclopropyl-1-(2-ethoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylideneamino]acetate
CID 160641603
6-[(2-aminoethylamino)methyl]-1-(3-fluoropropyl)-5-methyl-3-(2-methylcyclopropyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 134384735
6-[(2-aminoethylamino)methyl]-3-cyclopropyl-1-(cyclopropylmethyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione
CID 134384764
6-[(tert-butylhydrazinylidene)methyl]-3-cyclopropyl-1-[(2,2-difluorocyclopropyl)methyl]-5-methylthieno[2,3-d]pyrimidine-2,4-dione
CID 150935825
tert-butyl N-[[[3-cyclopropyl-5-methyl-2,4-dioxo-1-(2-propan-2-yloxyethyl)thieno[2,3-d]pyrimidin-6-yl]methylideneamino]methyl]carbamate
CID 163809017

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-(4-fluorobutyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde?
The IUPAC name of 3-cyclopropyl-1-(4-fluorobutyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde (CID 134385010) is 3-cyclopropyl-1-(4-fluorobutyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde.
What is the SMILES notation for 3-cyclopropyl-1-(4-fluorobutyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde?
The canonical SMILES for 3-cyclopropyl-1-(4-fluorobutyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde is Cc1c(C=O)sc2c1c(=O)n(C1CC1)c(=O)n2CCCCF.
What is the InChIKey of 3-cyclopropyl-1-(4-fluorobutyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde?
The InChIKey is RWPIJKIRRLEXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O3S/c1-9-11(8-19)22-14-12(9)13(20)18(10-4-5-10)15(21)17(14)7-3-2-6-16/h8,10H,2-7H2,1H3.
What are the key properties of 3-cyclopropyl-1-(4-fluorobutyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde?
3-cyclopropyl-1-(4-fluorobutyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde has a molecular weight of 324.38 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-(4-fluorobutyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde is sourced from PubChem (CID 134385010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).