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

C17H18F2N2O3S — CID 134366715

IUPAC3-cyclopropyl-1-[(2,2-difluorocyclopentyl)methyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde
SMILESCc1c(C=O)sc2c1c(=O)n(C1CC1)c(=O)n2CC1CCCC1(F)F
InChIInChI=1S/C17H18F2N2O3S/c1-9-12(8-22)25-15-13(9)14(23)21(11-4-5-11)16(24)20(15)7-10-3-2-6-17(10,18)19/h8,10-11H,2-7H2,1H3
InChIKeyAQHLVZIMNKNPLY-UHFFFAOYSA-N
MW368.41 g/mol
LogP3.12
Rot. Bonds4

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

3-cyclopropyl-1-[(2,2-difluorocyclopentyl)methyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde (PubChem CID 134366715) has the molecular formula C17H18F2N2O3S and a molecular weight of 368.41 g/mol. Its IUPAC name is 3-cyclopropyl-1-[(2,2-difluorocyclopentyl)methyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde.

Molecular Properties

Compound Name3-cyclopropyl-1-[(2,2-difluorocyclopentyl)methyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde
PubChem CID134366715
Molecular FormulaC17H18F2N2O3S
Molecular Weight368.41 g/mol
Exact Mass368.10
IUPAC Name3-cyclopropyl-1-[(2,2-difluorocyclopentyl)methyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde
SMILESCc1c(C=O)sc2c1c(=O)n(C1CC1)c(=O)n2CC1CCCC1(F)F
InChIInChI=1S/C17H18F2N2O3S/c1-9-12(8-22)25-15-13(9)14(23)21(11-4-5-11)16(24)20(15)7-10-3-2-6-17(10,18)19/h8,10-11H,2-7H2,1H3
InChIKeyAQHLVZIMNKNPLY-UHFFFAOYSA-N
XLogP3.12
TPSA61.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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
6-[(tert-butylhydrazinylidene)methyl]-3-cyclopropyl-1-[(2,2-difluorocyclopropyl)methyl]-5-methylthieno[2,3-d]pyrimidine-2,4-dione
CID 150935825
1-[(3,3-difluorocyclopentyl)methyl]-5-methyl-3-[(1S,2S)-2-methylcyclopropyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde
CID 134385408
3-(3,3-difluorocyclobutyl)-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde
CID 134366465
3-cyclopropyl-1-[(2,2-difluorocyclopropyl)methyl]-5-methyl-6-[(5-oxo-4H-1,2,4-triazol-1-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione
CID 137277972
tert-butyl N-[[3-cyclopropyl-1-[(3,3-difluorocyclopentyl)methyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamate
CID 134367397
1-(tert-butylamino)-1-[[3-cyclopropyl-1-[(2,2-difluorocyclopropyl)methyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methyl]urea
CID 150121504
3-cyclopropyl-1-[(3,3-difluorocyclopentyl)methyl]-5-methyl-6-[(5-oxo-4H-1,2,4-triazol-1-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione
CID 137288991
3-cyclopropyl-1-[(3,3-difluorocyclobutyl)methyl]-5-methyl-6-[(5-oxo-4H-1,2,4-triazol-1-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione
CID 137288944
tert-butyl 2-[[3-cyclopropyl-1-(2-fluoroethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylideneamino]acetate
CID 160880103
6-[(2-aminoethylamino)methyl]-3-cyclopropyl-1-(cyclopropylmethyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione
CID 134384764
3-(2-methoxyethyl)-5-methyl-1-(oxetan-2-ylmethyl)-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde
CID 122574783

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-[(2,2-difluorocyclopentyl)methyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde?
The IUPAC name of 3-cyclopropyl-1-[(2,2-difluorocyclopentyl)methyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde (CID 134366715) is 3-cyclopropyl-1-[(2,2-difluorocyclopentyl)methyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde.
What is the SMILES notation for 3-cyclopropyl-1-[(2,2-difluorocyclopentyl)methyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde?
The canonical SMILES for 3-cyclopropyl-1-[(2,2-difluorocyclopentyl)methyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde is Cc1c(C=O)sc2c1c(=O)n(C1CC1)c(=O)n2CC1CCCC1(F)F.
What is the InChIKey of 3-cyclopropyl-1-[(2,2-difluorocyclopentyl)methyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde?
The InChIKey is AQHLVZIMNKNPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N2O3S/c1-9-12(8-22)25-15-13(9)14(23)21(11-4-5-11)16(24)20(15)7-10-3-2-6-17(10,18)19/h8,10-11H,2-7H2,1H3.
What are the key properties of 3-cyclopropyl-1-[(2,2-difluorocyclopentyl)methyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde?
3-cyclopropyl-1-[(2,2-difluorocyclopentyl)methyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde has a molecular weight of 368.41 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-[(2,2-difluorocyclopentyl)methyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde is sourced from PubChem (CID 134366715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).