tert-butyl-[[3-(2,2-dimethylpropyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamic acid

C21H31F3N4O4S — CID 122575394

IUPACtert-butyl-[[3-(2,2-dimethylpropyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamic acid
SMILESCc1c(CNN(C(=O)O)C(C)(C)C)sc2c1c(=O)n(CC(C)(C)C)c(=O)n2CCC(F)(F)F
InChIInChI=1S/C21H31F3N4O4S/c1-12-13(10-25-28(18(31)32)20(5,6)7)33-16-14(12)15(29)27(11-19(2,3)4)17(30)26(16)9-8-21(22,23)24/h25H,8-11H2,1-7H3,(H,31,32)
InChIKeyKXYICXUEVWOSMN-UHFFFAOYSA-N
MW492.56 g/mol
LogP4.31
Rot. Bonds6

About tert-butyl-[[3-(2,2-dimethylpropyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamic acid

tert-butyl-[[3-(2,2-dimethylpropyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamic acid (PubChem CID 122575394) has the molecular formula C21H31F3N4O4S and a molecular weight of 492.56 g/mol. Its IUPAC name is tert-butyl-[[3-(2,2-dimethylpropyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[[3-(2,2-dimethylpropyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamic acid
PubChem CID122575394
Molecular FormulaC21H31F3N4O4S
Molecular Weight492.56 g/mol
Exact Mass492.20
IUPAC Nametert-butyl-[[3-(2,2-dimethylpropyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamic acid
SMILESCc1c(CNN(C(=O)O)C(C)(C)C)sc2c1c(=O)n(CC(C)(C)C)c(=O)n2CCC(F)(F)F
InChIInChI=1S/C21H31F3N4O4S/c1-12-13(10-25-28(18(31)32)20(5,6)7)33-16-14(12)15(29)27(11-19(2,3)4)17(30)26(16)9-8-21(22,23)24/h25H,8-11H2,1-7H3,(H,31,32)
InChIKeyKXYICXUEVWOSMN-UHFFFAOYSA-N
XLogP4.31
TPSA96.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.56
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[3-(2,2-dimethylpropyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamic acid?
The IUPAC name of tert-butyl-[[3-(2,2-dimethylpropyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamic acid (CID 122575394) is tert-butyl-[[3-(2,2-dimethylpropyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamic acid.
What is the SMILES notation for tert-butyl-[[3-(2,2-dimethylpropyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamic acid?
The canonical SMILES for tert-butyl-[[3-(2,2-dimethylpropyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamic acid is Cc1c(CNN(C(=O)O)C(C)(C)C)sc2c1c(=O)n(CC(C)(C)C)c(=O)n2CCC(F)(F)F.
What is the InChIKey of tert-butyl-[[3-(2,2-dimethylpropyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamic acid?
The InChIKey is KXYICXUEVWOSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F3N4O4S/c1-12-13(10-25-28(18(31)32)20(5,6)7)33-16-14(12)15(29)27(11-19(2,3)4)17(30)26(16)9-8-21(22,23)24/h25H,8-11H2,1-7H3,(H,31,32).
What are the key properties of tert-butyl-[[3-(2,2-dimethylpropyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamic acid?
tert-butyl-[[3-(2,2-dimethylpropyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamic acid has a molecular weight of 492.56 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[3-(2,2-dimethylpropyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamic acid is sourced from PubChem (CID 122575394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).