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

C18H15F3N4O2S — CID 126756660

IUPACmethyl (6S)-6-amino-1-(1,3-thiazol-2-yl)-3-(2,3,4-trifluorophenyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
SMILESCOC(=O)C1=C2C[C@H](N)CN2C(c2nccs2)=NC1c1ccc(F)c(F)c1F
InChIInChI=1S/C18H15F3N4O2S/c1-27-18(26)12-11-6-8(22)7-25(11)16(17-23-4-5-28-17)24-15(12)9-2-3-10(19)14(21)13(9)20/h2-5,8,15H,6-7,22H2,1H3/t8-,15?/m0/s1
InChIKeyNOAYBRSQQLDERR-CYQMCQFNSA-N
MW408.41 g/mol
LogP2.52
Rot. Bonds3

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

methyl (6S)-6-amino-1-(1,3-thiazol-2-yl)-3-(2,3,4-trifluorophenyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate (PubChem CID 126756660) has the molecular formula C18H15F3N4O2S and a molecular weight of 408.41 g/mol. Its IUPAC name is methyl (6S)-6-amino-1-(1,3-thiazol-2-yl)-3-(2,3,4-trifluorophenyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-6-amino-1-(1,3-thiazol-2-yl)-3-(2,3,4-trifluorophenyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
PubChem CID126756660
Molecular FormulaC18H15F3N4O2S
Molecular Weight408.41 g/mol
Exact Mass408.09
IUPAC Namemethyl (6S)-6-amino-1-(1,3-thiazol-2-yl)-3-(2,3,4-trifluorophenyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
SMILESCOC(=O)C1=C2C[C@H](N)CN2C(c2nccs2)=NC1c1ccc(F)c(F)c1F
InChIInChI=1S/C18H15F3N4O2S/c1-27-18(26)12-11-6-8(22)7-25(11)16(17-23-4-5-28-17)24-15(12)9-2-3-10(19)14(21)13(9)20/h2-5,8,15H,6-7,22H2,1H3/t8-,15?/m0/s1
InChIKeyNOAYBRSQQLDERR-CYQMCQFNSA-N
XLogP2.52
TPSA80.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

methyl (3R,6S)-6-(sulfamoylamino)-1-(1,3-thiazol-2-yl)-3-(2,3,4-trifluorophenyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126756720
ethyl (3R,6S)-6-amino-3-(4-chloro-2-fluorophenyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 144966043
methyl (6R)-3-(2-bromo-4-fluorophenyl)-6-carbamoyl-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126756600
methyl (3R,6R)-3-(2-chloro-4-fluorophenyl)-6-(methanesulfonamido)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126756489
methyl (6S)-6-acetamido-3-(2-chloro-4-fluorophenyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 135159648
methyl (3S,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-1-(1,3-thiazol-2-yl)-3-(2,3,4-trifluorophenyl)-5,6-dihydro-3H-pyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 138525097
methyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-(ethoxyphosphanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 130218739
methyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-(propylsulfonylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 163871985
methyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-[ethyl(methylsulfonyl)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126756912
ethyl (6R)-3-(2-bromo-4-fluorophenyl)-6-methyl-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126757183
ethyl (3R,6S)-3-(2,4-difluorophenyl)-6-methyl-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;methylsulfonylmethane;molecular hydrogen
CID 144965937
ethyl (3R,6S)-3-(2-bromo-4-fluorophenyl)-6-(methoxycarbonylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126756623

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-6-amino-1-(1,3-thiazol-2-yl)-3-(2,3,4-trifluorophenyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The IUPAC name of methyl (6S)-6-amino-1-(1,3-thiazol-2-yl)-3-(2,3,4-trifluorophenyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate (CID 126756660) is methyl (6S)-6-amino-1-(1,3-thiazol-2-yl)-3-(2,3,4-trifluorophenyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate.
What is the SMILES notation for methyl (6S)-6-amino-1-(1,3-thiazol-2-yl)-3-(2,3,4-trifluorophenyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The canonical SMILES for methyl (6S)-6-amino-1-(1,3-thiazol-2-yl)-3-(2,3,4-trifluorophenyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate is COC(=O)C1=C2C[C@H](N)CN2C(c2nccs2)=NC1c1ccc(F)c(F)c1F.
What is the InChIKey of methyl (6S)-6-amino-1-(1,3-thiazol-2-yl)-3-(2,3,4-trifluorophenyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The InChIKey is NOAYBRSQQLDERR-CYQMCQFNSA-N. The full InChI is InChI=1S/C18H15F3N4O2S/c1-27-18(26)12-11-6-8(22)7-25(11)16(17-23-4-5-28-17)24-15(12)9-2-3-10(19)14(21)13(9)20/h2-5,8,15H,6-7,22H2,1H3/t8-,15?/m0/s1.
What are the key properties of methyl (6S)-6-amino-1-(1,3-thiazol-2-yl)-3-(2,3,4-trifluorophenyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
methyl (6S)-6-amino-1-(1,3-thiazol-2-yl)-3-(2,3,4-trifluorophenyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate has a molecular weight of 408.41 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-6-amino-1-(1,3-thiazol-2-yl)-3-(2,3,4-trifluorophenyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate is sourced from PubChem (CID 126756660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).