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

C18H22F6N4O4S — CID 122575171

IUPACtert-butyl-[[5-methyl-2,4-dioxo-3-(2,2,2-trifluoroethyl)-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(F)(F)F)c(=O)n2CCC(F)(F)F
InChIInChI=1S/C18H22F6N4O4S/c1-9-10(7-25-28(15(31)32)16(2,3)4)33-13-11(9)12(29)27(8-18(22,23)24)14(30)26(13)6-5-17(19,20)21/h25H,5-8H2,1-4H3,(H,31,32)
InChIKeyMRYUHNBSXLXYKW-UHFFFAOYSA-N
MW504.45 g/mol
LogP3.83
Rot. Bonds6

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

tert-butyl-[[5-methyl-2,4-dioxo-3-(2,2,2-trifluoroethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamic acid (PubChem CID 122575171) has the molecular formula C18H22F6N4O4S and a molecular weight of 504.45 g/mol. Its IUPAC name is tert-butyl-[[5-methyl-2,4-dioxo-3-(2,2,2-trifluoroethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[[5-methyl-2,4-dioxo-3-(2,2,2-trifluoroethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamic acid
PubChem CID122575171
Molecular FormulaC18H22F6N4O4S
Molecular Weight504.45 g/mol
Exact Mass504.13
IUPAC Nametert-butyl-[[5-methyl-2,4-dioxo-3-(2,2,2-trifluoroethyl)-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(F)(F)F)c(=O)n2CCC(F)(F)F
InChIInChI=1S/C18H22F6N4O4S/c1-9-10(7-25-28(15(31)32)16(2,3)4)33-13-11(9)12(29)27(8-18(22,23)24)14(30)26(13)6-5-17(19,20)21/h25H,5-8H2,1-4H3,(H,31,32)
InChIKeyMRYUHNBSXLXYKW-UHFFFAOYSA-N
XLogP3.83
TPSA96.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.45
LogP ≤ 53.83
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-[[5-methyl-2,4-dioxo-3-(2,2,2-trifluoroethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamic acid?
The IUPAC name of tert-butyl-[[5-methyl-2,4-dioxo-3-(2,2,2-trifluoroethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamic acid (CID 122575171) is tert-butyl-[[5-methyl-2,4-dioxo-3-(2,2,2-trifluoroethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamic acid.
What is the SMILES notation for tert-butyl-[[5-methyl-2,4-dioxo-3-(2,2,2-trifluoroethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamic acid?
The canonical SMILES for tert-butyl-[[5-methyl-2,4-dioxo-3-(2,2,2-trifluoroethyl)-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(F)(F)F)c(=O)n2CCC(F)(F)F.
What is the InChIKey of tert-butyl-[[5-methyl-2,4-dioxo-3-(2,2,2-trifluoroethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamic acid?
The InChIKey is MRYUHNBSXLXYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F6N4O4S/c1-9-10(7-25-28(15(31)32)16(2,3)4)33-13-11(9)12(29)27(8-18(22,23)24)14(30)26(13)6-5-17(19,20)21/h25H,5-8H2,1-4H3,(H,31,32).
What are the key properties of tert-butyl-[[5-methyl-2,4-dioxo-3-(2,2,2-trifluoroethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamic acid?
tert-butyl-[[5-methyl-2,4-dioxo-3-(2,2,2-trifluoroethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamic acid has a molecular weight of 504.45 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[5-methyl-2,4-dioxo-3-(2,2,2-trifluoroethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamic acid is sourced from PubChem (CID 122575171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).