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

C18H19F2N5O3S — CID 137288944

IUPAC3-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
SMILESCc1c(Cn2nc[nH]c2=O)sc2c1c(=O)n(C1CC1)c(=O)n2CC1CC(F)(F)C1
InChIInChI=1S/C18H19F2N5O3S/c1-9-12(7-24-16(27)21-8-22-24)29-15-13(9)14(26)25(11-2-3-11)17(28)23(15)6-10-4-18(19,20)5-10/h8,10-11H,2-7H2,1H3,(H,21,22,27)
InChIKeyHVKVKKCNEFDODI-UHFFFAOYSA-N
MW423.45 g/mol
LogP1.85
Rot. Bonds5

About 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

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 (PubChem CID 137288944) has the molecular formula C18H19F2N5O3S and a molecular weight of 423.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID137288944
Molecular FormulaC18H19F2N5O3S
Molecular Weight423.45 g/mol
Exact Mass423.12
IUPAC Name3-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
SMILESCc1c(Cn2nc[nH]c2=O)sc2c1c(=O)n(C1CC1)c(=O)n2CC1CC(F)(F)C1
InChIInChI=1S/C18H19F2N5O3S/c1-9-12(7-24-16(27)21-8-22-24)29-15-13(9)14(26)25(11-2-3-11)17(28)23(15)6-10-4-18(19,20)5-10/h8,10-11H,2-7H2,1H3,(H,21,22,27)
InChIKeyHVKVKKCNEFDODI-UHFFFAOYSA-N
XLogP1.85
TPSA94.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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-[(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
1-[(2,2-difluorocyclopropyl)methyl]-5-methyl-3-(1-methylcyclopropyl)-6-[(5-oxo-4H-1,2,4-triazol-1-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione
CID 137277982
5-methyl-1-(oxolan-2-ylmethyl)-6-[(5-oxo-4H-1,2,4-triazol-1-yl)methyl]-3-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 137026473
3-ethyl-1-(3-fluoropropyl)-5-methyl-6-[(5-oxo-4H-1,2,4-triazol-1-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione
CID 137297194
6-[(2-aminoethylamino)methyl]-3-cyclopropyl-1-(cyclopropylmethyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione
CID 134384764
1-(2-methoxyethyl)-5-methyl-6-[(5-oxo-4H-1,2,4-triazol-1-yl)methyl]-3-propan-2-ylthieno[2,3-d]pyrimidine-2,4-dione
CID 137026524
3-ethyl-1-(3-methoxypropyl)-5-methyl-6-[(5-oxo-4H-1,2,4-triazol-1-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione
CID 137026480
1-[(3,3-difluorocyclopentyl)methyl]-5-methyl-3-[(1S,2S)-2-methylcyclopropyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde
CID 134385408
3-cyclopropyl-1-[(2,2-difluorocyclopentyl)methyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde
CID 134366715
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
6-[(2-aminoethylamino)methyl]-3-cyclopropyl-5-methyl-1-(oxetan-2-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 134384777

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(Cn2nc[nH]c2=O)sc2c1c(=O)n(C1CC1)c(=O)n2CC1CC(F)(F)C1.
What is the InChIKey of 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?
The InChIKey is HVKVKKCNEFDODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N5O3S/c1-9-12(7-24-16(27)21-8-22-24)29-15-13(9)14(26)25(11-2-3-11)17(28)23(15)6-10-4-18(19,20)5-10/h8,10-11H,2-7H2,1H3,(H,21,22,27).
What are the key properties of 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?
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 has a molecular weight of 423.45 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137288944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).