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

C15H18F2N4O2S2 — CID 126757193

IUPACmethyl 6-[2,2-difluoroethyl(methylsulfanyl)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
SMILESCOC(=O)C1=C2CC(N(CC(F)F)SC)CN2C(c2nccs2)=NC1
InChIInChI=1S/C15H18F2N4O2S2/c1-23-15(22)10-6-19-13(14-18-3-4-25-14)20-7-9(5-11(10)20)21(24-2)8-12(16)17/h3-4,9,12H,5-8H2,1-2H3
InChIKeyQGZPXFLWOWSANC-UHFFFAOYSA-N
MW388.47 g/mol
LogP2.25
Rot. Bonds6

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

methyl 6-[2,2-difluoroethyl(methylsulfanyl)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate (PubChem CID 126757193) has the molecular formula C15H18F2N4O2S2 and a molecular weight of 388.47 g/mol. Its IUPAC name is methyl 6-[2,2-difluoroethyl(methylsulfanyl)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-[2,2-difluoroethyl(methylsulfanyl)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
PubChem CID126757193
Molecular FormulaC15H18F2N4O2S2
Molecular Weight388.47 g/mol
Exact Mass388.08
IUPAC Namemethyl 6-[2,2-difluoroethyl(methylsulfanyl)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
SMILESCOC(=O)C1=C2CC(N(CC(F)F)SC)CN2C(c2nccs2)=NC1
InChIInChI=1S/C15H18F2N4O2S2/c1-23-15(22)10-6-19-13(14-18-3-4-25-14)20-7-9(5-11(10)20)21(24-2)8-12(16)17/h3-4,9,12H,5-8H2,1-2H3
InChIKeyQGZPXFLWOWSANC-UHFFFAOYSA-N
XLogP2.25
TPSA58.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Ethyl 1,3-bis(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 145952265
Methyl 6-[(2-carbamoyl-4,4-difluoropyrrolidin-1-yl)methyl]-4-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 123590447
ethyl 6-[[(E)-2-fluoroethenyl]sulfinylamino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126756279
Ethyl 1-(1,3-thiazol-2-yl)-6-(trifluoromethylsulfanylcarbamoyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126756704
Ethyl 1-(1,3-thiazol-2-yl)-6-(trifluoromethylsulfinylamino)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126756961
Methyl 1-(1,3-thiazol-2-yl)-6-(trifluoromethylsulfanylamino)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126757176
ethyl (6S)-6-[(2,2-difluoroacetyl)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126757218
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
1,1,1-trifluoro-N-[4-formyl-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methanesulfinamide
CID 126757281
ethyl (3R,6R)-3-[(2Z,4E)-3-bromo-5-fluorohepta-2,4,6-trien-2-yl]-6-(dimethylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 135159599
Methyl 1-(1,3-thiazol-2-yl)-6-(trifluoromethylsulfinylamino)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 135159647
ethyl (6S)-6-[[(E)-2-fluoroethenyl]sulfinylamino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 135159756

Frequently Asked Questions

What is the IUPAC name of methyl 6-[2,2-difluoroethyl(methylsulfanyl)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The IUPAC name of methyl 6-[2,2-difluoroethyl(methylsulfanyl)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate (CID 126757193) is methyl 6-[2,2-difluoroethyl(methylsulfanyl)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 6-[2,2-difluoroethyl(methylsulfanyl)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The canonical SMILES for methyl 6-[2,2-difluoroethyl(methylsulfanyl)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate is COC(=O)C1=C2CC(N(CC(F)F)SC)CN2C(c2nccs2)=NC1.
What is the InChIKey of methyl 6-[2,2-difluoroethyl(methylsulfanyl)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The InChIKey is QGZPXFLWOWSANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N4O2S2/c1-23-15(22)10-6-19-13(14-18-3-4-25-14)20-7-9(5-11(10)20)21(24-2)8-12(16)17/h3-4,9,12H,5-8H2,1-2H3.
What are the key properties of methyl 6-[2,2-difluoroethyl(methylsulfanyl)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
methyl 6-[2,2-difluoroethyl(methylsulfanyl)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate has a molecular weight of 388.47 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2,2-difluoroethyl(methylsulfanyl)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate is sourced from PubChem (CID 126757193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).