ethyl 1-(1,3-thiazol-2-yl)-6-[(2,2,2-trifluoroacetyl)amino]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate

C15H15F3N4O3S — CID 126757276

IUPACethyl 1-(1,3-thiazol-2-yl)-6-[(2,2,2-trifluoroacetyl)amino]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
SMILESCCOC(=O)C1=C2CC(NC(=O)C(F)(F)F)CN2C(c2nccs2)=NC1
InChIInChI=1S/C15H15F3N4O3S/c1-2-25-13(23)9-6-20-11(12-19-3-4-26-12)22-7-8(5-10(9)22)21-14(24)15(16,17)18/h3-4,8H,2,5-7H2,1H3,(H,21,24)
InChIKeyBOXBGYGSNYHYFL-UHFFFAOYSA-N
MW388.37 g/mol
LogP1.47
Rot. Bonds4

About ethyl 1-(1,3-thiazol-2-yl)-6-[(2,2,2-trifluoroacetyl)amino]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate

ethyl 1-(1,3-thiazol-2-yl)-6-[(2,2,2-trifluoroacetyl)amino]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate (PubChem CID 126757276) has the molecular formula C15H15F3N4O3S and a molecular weight of 388.37 g/mol. Its IUPAC name is ethyl 1-(1,3-thiazol-2-yl)-6-[(2,2,2-trifluoroacetyl)amino]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1,3-thiazol-2-yl)-6-[(2,2,2-trifluoroacetyl)amino]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
PubChem CID126757276
Molecular FormulaC15H15F3N4O3S
Molecular Weight388.37 g/mol
Exact Mass388.08
IUPAC Nameethyl 1-(1,3-thiazol-2-yl)-6-[(2,2,2-trifluoroacetyl)amino]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
SMILESCCOC(=O)C1=C2CC(NC(=O)C(F)(F)F)CN2C(c2nccs2)=NC1
InChIInChI=1S/C15H15F3N4O3S/c1-2-25-13(23)9-6-20-11(12-19-3-4-26-12)22-7-8(5-10(9)22)21-14(24)15(16,17)18/h3-4,8H,2,5-7H2,1H3,(H,21,24)
InChIKeyBOXBGYGSNYHYFL-UHFFFAOYSA-N
XLogP1.47
TPSA83.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.37
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1,3-thiazol-2-yl)-6-[(2,2,2-trifluoroacetyl)amino]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The IUPAC name of ethyl 1-(1,3-thiazol-2-yl)-6-[(2,2,2-trifluoroacetyl)amino]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate (CID 126757276) is ethyl 1-(1,3-thiazol-2-yl)-6-[(2,2,2-trifluoroacetyl)amino]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(1,3-thiazol-2-yl)-6-[(2,2,2-trifluoroacetyl)amino]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The canonical SMILES for ethyl 1-(1,3-thiazol-2-yl)-6-[(2,2,2-trifluoroacetyl)amino]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate is CCOC(=O)C1=C2CC(NC(=O)C(F)(F)F)CN2C(c2nccs2)=NC1.
What is the InChIKey of ethyl 1-(1,3-thiazol-2-yl)-6-[(2,2,2-trifluoroacetyl)amino]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The InChIKey is BOXBGYGSNYHYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N4O3S/c1-2-25-13(23)9-6-20-11(12-19-3-4-26-12)22-7-8(5-10(9)22)21-14(24)15(16,17)18/h3-4,8H,2,5-7H2,1H3,(H,21,24).
What are the key properties of ethyl 1-(1,3-thiazol-2-yl)-6-[(2,2,2-trifluoroacetyl)amino]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
ethyl 1-(1,3-thiazol-2-yl)-6-[(2,2,2-trifluoroacetyl)amino]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate has a molecular weight of 388.37 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1,3-thiazol-2-yl)-6-[(2,2,2-trifluoroacetyl)amino]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate is sourced from PubChem (CID 126757276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).