methyl 1-(1,3-thiazol-2-yl)-6-(trifluoromethylsulfinylamino)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate

C13H13F3N4O3S2 — CID 135159647

IUPACmethyl 1-(1,3-thiazol-2-yl)-6-(trifluoromethylsulfinylamino)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
SMILESCOC(=O)C1=C2CC(NS(=O)C(F)(F)F)CN2C(c2nccs2)=NC1
InChIInChI=1S/C13H13F3N4O3S2/c1-23-12(21)8-5-18-10(11-17-2-3-24-11)20-6-7(4-9(8)20)19-25(22)13(14,15)16/h2-3,7,19H,4-6H2,1H3
InChIKeySAEGANKRLNMAEV-UHFFFAOYSA-N
MW394.40 g/mol
LogP1.18
Rot. Bonds4

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

methyl 1-(1,3-thiazol-2-yl)-6-(trifluoromethylsulfinylamino)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate (PubChem CID 135159647) has the molecular formula C13H13F3N4O3S2 and a molecular weight of 394.40 g/mol. Its IUPAC name is methyl 1-(1,3-thiazol-2-yl)-6-(trifluoromethylsulfinylamino)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(1,3-thiazol-2-yl)-6-(trifluoromethylsulfinylamino)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
PubChem CID135159647
Molecular FormulaC13H13F3N4O3S2
Molecular Weight394.40 g/mol
Exact Mass394.04
IUPAC Namemethyl 1-(1,3-thiazol-2-yl)-6-(trifluoromethylsulfinylamino)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
SMILESCOC(=O)C1=C2CC(NS(=O)C(F)(F)F)CN2C(c2nccs2)=NC1
InChIInChI=1S/C13H13F3N4O3S2/c1-23-12(21)8-5-18-10(11-17-2-3-24-11)20-6-7(4-9(8)20)19-25(22)13(14,15)16/h2-3,7,19H,4-6H2,1H3
InChIKeySAEGANKRLNMAEV-UHFFFAOYSA-N
XLogP1.18
TPSA83.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(1,3-thiazol-2-yl)-6-(trifluoromethylsulfinylamino)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The IUPAC name of methyl 1-(1,3-thiazol-2-yl)-6-(trifluoromethylsulfinylamino)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate (CID 135159647) is methyl 1-(1,3-thiazol-2-yl)-6-(trifluoromethylsulfinylamino)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 1-(1,3-thiazol-2-yl)-6-(trifluoromethylsulfinylamino)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The canonical SMILES for methyl 1-(1,3-thiazol-2-yl)-6-(trifluoromethylsulfinylamino)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate is COC(=O)C1=C2CC(NS(=O)C(F)(F)F)CN2C(c2nccs2)=NC1.
What is the InChIKey of methyl 1-(1,3-thiazol-2-yl)-6-(trifluoromethylsulfinylamino)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The InChIKey is SAEGANKRLNMAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4O3S2/c1-23-12(21)8-5-18-10(11-17-2-3-24-11)20-6-7(4-9(8)20)19-25(22)13(14,15)16/h2-3,7,19H,4-6H2,1H3.
What are the key properties of methyl 1-(1,3-thiazol-2-yl)-6-(trifluoromethylsulfinylamino)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
methyl 1-(1,3-thiazol-2-yl)-6-(trifluoromethylsulfinylamino)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate has a molecular weight of 394.40 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(1,3-thiazol-2-yl)-6-(trifluoromethylsulfinylamino)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate is sourced from PubChem (CID 135159647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).