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

C18H25F3N4O4S — CID 122574919

IUPACtert-butyl-[[3-ethyl-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamic acid
SMILESCCn1c(=O)c2c(C)c(CNN(C(=O)O)C(C)(C)C)sc2n(CCC(F)(F)F)c1=O
InChIInChI=1S/C18H25F3N4O4S/c1-6-23-13(26)12-10(2)11(9-22-25(16(28)29)17(3,4)5)30-14(12)24(15(23)27)8-7-18(19,20)21/h22H,6-9H2,1-5H3,(H,28,29)
InChIKeyBTKZJCHJPWVKRQ-UHFFFAOYSA-N
MW450.48 g/mol
LogP3.29
Rot. Bonds6

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

tert-butyl-[[3-ethyl-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamic acid (PubChem CID 122574919) has the molecular formula C18H25F3N4O4S and a molecular weight of 450.48 g/mol. Its IUPAC name is tert-butyl-[[3-ethyl-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-ethyl-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamic acid
PubChem CID122574919
Molecular FormulaC18H25F3N4O4S
Molecular Weight450.48 g/mol
Exact Mass450.15
IUPAC Nametert-butyl-[[3-ethyl-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamic acid
SMILESCCn1c(=O)c2c(C)c(CNN(C(=O)O)C(C)(C)C)sc2n(CCC(F)(F)F)c1=O
InChIInChI=1S/C18H25F3N4O4S/c1-6-23-13(26)12-10(2)11(9-22-25(16(28)29)17(3,4)5)30-14(12)24(15(23)27)8-7-18(19,20)21/h22H,6-9H2,1-5H3,(H,28,29)
InChIKeyBTKZJCHJPWVKRQ-UHFFFAOYSA-N
XLogP3.29
TPSA96.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.48
LogP ≤ 53.29
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-ethyl-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-ethyl-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamic acid (CID 122574919) is tert-butyl-[[3-ethyl-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-ethyl-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-ethyl-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamic acid is CCn1c(=O)c2c(C)c(CNN(C(=O)O)C(C)(C)C)sc2n(CCC(F)(F)F)c1=O.
What is the InChIKey of tert-butyl-[[3-ethyl-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamic acid?
The InChIKey is BTKZJCHJPWVKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N4O4S/c1-6-23-13(26)12-10(2)11(9-22-25(16(28)29)17(3,4)5)30-14(12)24(15(23)27)8-7-18(19,20)21/h22H,6-9H2,1-5H3,(H,28,29).
What are the key properties of tert-butyl-[[3-ethyl-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamic acid?
tert-butyl-[[3-ethyl-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 450.48 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[3-ethyl-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 122574919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).