6-[(2-tert-butylhydrazinyl)methyl]-5-methyl-3-[(1S,2S)-2-methylcyclopropyl]-1-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-dione

C18H25F3N4O2S — CID 158683083

IUPAC6-[(2-tert-butylhydrazinyl)methyl]-5-methyl-3-[(1S,2S)-2-methylcyclopropyl]-1-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCc1c(CNNC(C)(C)C)sc2c1c(=O)n([C@H]1C[C@@H]1C)c(=O)n2CC(F)(F)F
InChIInChI=1S/C18H25F3N4O2S/c1-9-6-11(9)25-14(26)13-10(2)12(7-22-23-17(3,4)5)28-15(13)24(16(25)27)8-18(19,20)21/h9,11,22-23H,6-8H2,1-5H3/t9-,11-/m0/s1
InChIKeyIFJSZTJGMREUFD-ONGXEEELSA-N
MW418.49 g/mol
LogP3.07
Rot. Bonds5

About 6-[(2-tert-butylhydrazinyl)methyl]-5-methyl-3-[(1S,2S)-2-methylcyclopropyl]-1-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-dione

6-[(2-tert-butylhydrazinyl)methyl]-5-methyl-3-[(1S,2S)-2-methylcyclopropyl]-1-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 158683083) has the molecular formula C18H25F3N4O2S and a molecular weight of 418.49 g/mol. Its IUPAC name is 6-[(2-tert-butylhydrazinyl)methyl]-5-methyl-3-[(1S,2S)-2-methylcyclopropyl]-1-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[(2-tert-butylhydrazinyl)methyl]-5-methyl-3-[(1S,2S)-2-methylcyclopropyl]-1-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID158683083
Molecular FormulaC18H25F3N4O2S
Molecular Weight418.49 g/mol
Exact Mass418.17
IUPAC Name6-[(2-tert-butylhydrazinyl)methyl]-5-methyl-3-[(1S,2S)-2-methylcyclopropyl]-1-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCc1c(CNNC(C)(C)C)sc2c1c(=O)n([C@H]1C[C@@H]1C)c(=O)n2CC(F)(F)F
InChIInChI=1S/C18H25F3N4O2S/c1-9-6-11(9)25-14(26)13-10(2)12(7-22-23-17(3,4)5)28-15(13)24(16(25)27)8-18(19,20)21/h9,11,22-23H,6-8H2,1-5H3/t9-,11-/m0/s1
InChIKeyIFJSZTJGMREUFD-ONGXEEELSA-N
XLogP3.07
TPSA68.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-[(2-tert-butylhydrazinyl)methyl]-5-methyl-3-[(1S,2S)-2-methylcyclopropyl]-1-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[(2-tert-butylhydrazinyl)methyl]-5-methyl-1-(oxolan-2-ylmethyl)-3-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 162041978
6-[(2-tert-butylhydrazinyl)methyl]-3-(3-methoxycyclobutyl)-5-methyl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 159447449
tert-butyl N-[[1-butyl-5-methyl-3-[(1S,2S)-2-methylcyclopropyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylamino]carbamate
CID 134385443
6-[(2-aminoethylamino)methyl]-1-(3-fluoropropyl)-5-methyl-3-(2-methylcyclopropyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 134384735
tert-butyl 2-[[1-ethyl-5-methyl-3-[(1S,2S)-2-methylcyclopropyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylamino]acetate
CID 157261503
tert-butyl N-[[5-methyl-2,4-dioxo-3-(2,2,2-trifluoroethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamate
CID 134322320
6-[(2-tert-butylhydrazinyl)methyl]-1-(2-methoxyethyl)-5-methyl-3-[1-(trifluoromethyl)cyclopropyl]thieno[2,3-d]pyrimidine-2,4-dione
CID 158835282
6-[(2-aminoethylamino)methyl]-5-methyl-3-[(1S,2S)-2-methylcyclopropyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 134366357
5-methyl-3-(2-methylcyclopropyl)-6-(1,3,6-oxadiazepan-3-ylmethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 134385083
tert-butyl N-[[3-cyclopentyl-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamate
CID 134367643
1-(2-fluoroethyl)-5-methyl-3-(2-methylcyclopropyl)-6-[(2-oxoimidazolidin-1-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione
CID 134367522
6-[[[amino(methoxy)methyl]-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]amino]methyl]-5-methyl-3-(2-methylcyclopropyl)-1-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidine-2,4-dione
CID 162607532

Frequently Asked Questions

What is the IUPAC name of 6-[(2-tert-butylhydrazinyl)methyl]-5-methyl-3-[(1S,2S)-2-methylcyclopropyl]-1-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 6-[(2-tert-butylhydrazinyl)methyl]-5-methyl-3-[(1S,2S)-2-methylcyclopropyl]-1-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-dione (CID 158683083) is 6-[(2-tert-butylhydrazinyl)methyl]-5-methyl-3-[(1S,2S)-2-methylcyclopropyl]-1-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-[(2-tert-butylhydrazinyl)methyl]-5-methyl-3-[(1S,2S)-2-methylcyclopropyl]-1-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-[(2-tert-butylhydrazinyl)methyl]-5-methyl-3-[(1S,2S)-2-methylcyclopropyl]-1-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-dione is Cc1c(CNNC(C)(C)C)sc2c1c(=O)n([C@H]1C[C@@H]1C)c(=O)n2CC(F)(F)F.
What is the InChIKey of 6-[(2-tert-butylhydrazinyl)methyl]-5-methyl-3-[(1S,2S)-2-methylcyclopropyl]-1-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is IFJSZTJGMREUFD-ONGXEEELSA-N. The full InChI is InChI=1S/C18H25F3N4O2S/c1-9-6-11(9)25-14(26)13-10(2)12(7-22-23-17(3,4)5)28-15(13)24(16(25)27)8-18(19,20)21/h9,11,22-23H,6-8H2,1-5H3/t9-,11-/m0/s1.
What are the key properties of 6-[(2-tert-butylhydrazinyl)methyl]-5-methyl-3-[(1S,2S)-2-methylcyclopropyl]-1-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-dione?
6-[(2-tert-butylhydrazinyl)methyl]-5-methyl-3-[(1S,2S)-2-methylcyclopropyl]-1-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 418.49 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-tert-butylhydrazinyl)methyl]-5-methyl-3-[(1S,2S)-2-methylcyclopropyl]-1-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 158683083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).