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

C19H24F6N4O4S — CID 122574820

IUPACtert-butyl-[[5-methyl-2,4-dioxo-3-(1,1,1-trifluoropropan-2-yl)-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(C(C)C(F)(F)F)c(=O)n2CCC(F)(F)F
InChIInChI=1S/C19H24F6N4O4S/c1-9-11(8-26-29(16(32)33)17(3,4)5)34-14-12(9)13(30)28(10(2)19(23,24)25)15(31)27(14)7-6-18(20,21)22/h10,26H,6-8H2,1-5H3,(H,32,33)
InChIKeyNSEKQUMRSDFJJD-UHFFFAOYSA-N
MW518.48 g/mol
LogP4.39
Rot. Bonds6

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

tert-butyl-[[5-methyl-2,4-dioxo-3-(1,1,1-trifluoropropan-2-yl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamic acid (PubChem CID 122574820) has the molecular formula C19H24F6N4O4S and a molecular weight of 518.48 g/mol. Its IUPAC name is tert-butyl-[[5-methyl-2,4-dioxo-3-(1,1,1-trifluoropropan-2-yl)-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-(1,1,1-trifluoropropan-2-yl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamic acid
PubChem CID122574820
Molecular FormulaC19H24F6N4O4S
Molecular Weight518.48 g/mol
Exact Mass518.14
IUPAC Nametert-butyl-[[5-methyl-2,4-dioxo-3-(1,1,1-trifluoropropan-2-yl)-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(C(C)C(F)(F)F)c(=O)n2CCC(F)(F)F
InChIInChI=1S/C19H24F6N4O4S/c1-9-11(8-26-29(16(32)33)17(3,4)5)34-14-12(9)13(30)28(10(2)19(23,24)25)15(31)27(14)7-6-18(20,21)22/h10,26H,6-8H2,1-5H3,(H,32,33)
InChIKeyNSEKQUMRSDFJJD-UHFFFAOYSA-N
XLogP4.39
TPSA96.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.48
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[5-methyl-2,4-dioxo-3-(1,1,1-trifluoropropan-2-yl)-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-(1,1,1-trifluoropropan-2-yl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamic acid (CID 122574820) is tert-butyl-[[5-methyl-2,4-dioxo-3-(1,1,1-trifluoropropan-2-yl)-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-(1,1,1-trifluoropropan-2-yl)-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-(1,1,1-trifluoropropan-2-yl)-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(C(C)C(F)(F)F)c(=O)n2CCC(F)(F)F.
What is the InChIKey of tert-butyl-[[5-methyl-2,4-dioxo-3-(1,1,1-trifluoropropan-2-yl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamic acid?
The InChIKey is NSEKQUMRSDFJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F6N4O4S/c1-9-11(8-26-29(16(32)33)17(3,4)5)34-14-12(9)13(30)28(10(2)19(23,24)25)15(31)27(14)7-6-18(20,21)22/h10,26H,6-8H2,1-5H3,(H,32,33).
What are the key properties of tert-butyl-[[5-methyl-2,4-dioxo-3-(1,1,1-trifluoropropan-2-yl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamic acid?
tert-butyl-[[5-methyl-2,4-dioxo-3-(1,1,1-trifluoropropan-2-yl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamic acid has a molecular weight of 518.48 g/mol, XLogP of 4.39, 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-(1,1,1-trifluoropropan-2-yl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamic acid is sourced from PubChem (CID 122574820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).