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

C19H19ClFN3O2S — CID 163927954

IUPACethyl 3-(2-chloro-3-fluorocyclohexa-1,5-dien-1-yl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
SMILESCCOC(=O)C1=C2CCCN2C(c2nccs2)=NC1C1=C(Cl)C(F)CC=C1
InChIInChI=1S/C19H19ClFN3O2S/c1-2-26-19(25)14-13-7-4-9-24(13)17(18-22-8-10-27-18)23-16(14)11-5-3-6-12(21)15(11)20/h3,5,8,10,12,16H,2,4,6-7,9H2,1H3
InChIKeyRGDLMDCIFHYYKU-UHFFFAOYSA-N
MW407.90 g/mol
LogP3.98
Rot. Bonds4

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

ethyl 3-(2-chloro-3-fluorocyclohexa-1,5-dien-1-yl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate (PubChem CID 163927954) has the molecular formula C19H19ClFN3O2S and a molecular weight of 407.90 g/mol. Its IUPAC name is ethyl 3-(2-chloro-3-fluorocyclohexa-1,5-dien-1-yl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-chloro-3-fluorocyclohexa-1,5-dien-1-yl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
PubChem CID163927954
Molecular FormulaC19H19ClFN3O2S
Molecular Weight407.90 g/mol
Exact Mass407.09
IUPAC Nameethyl 3-(2-chloro-3-fluorocyclohexa-1,5-dien-1-yl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
SMILESCCOC(=O)C1=C2CCCN2C(c2nccs2)=NC1C1=C(Cl)C(F)CC=C1
InChIInChI=1S/C19H19ClFN3O2S/c1-2-26-19(25)14-13-7-4-9-24(13)17(18-22-8-10-27-18)23-16(14)11-5-3-6-12(21)15(11)20/h3,5,8,10,12,16H,2,4,6-7,9H2,1H3
InChIKeyRGDLMDCIFHYYKU-UHFFFAOYSA-N
XLogP3.98
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.90
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 3-(2-chloro-3-fluorocyclohexa-1,5-dien-1-yl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-chloro-3-fluorocyclohexa-1,5-dien-1-yl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The IUPAC name of ethyl 3-(2-chloro-3-fluorocyclohexa-1,5-dien-1-yl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate (CID 163927954) is ethyl 3-(2-chloro-3-fluorocyclohexa-1,5-dien-1-yl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 3-(2-chloro-3-fluorocyclohexa-1,5-dien-1-yl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The canonical SMILES for ethyl 3-(2-chloro-3-fluorocyclohexa-1,5-dien-1-yl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate is CCOC(=O)C1=C2CCCN2C(c2nccs2)=NC1C1=C(Cl)C(F)CC=C1.
What is the InChIKey of ethyl 3-(2-chloro-3-fluorocyclohexa-1,5-dien-1-yl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The InChIKey is RGDLMDCIFHYYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFN3O2S/c1-2-26-19(25)14-13-7-4-9-24(13)17(18-22-8-10-27-18)23-16(14)11-5-3-6-12(21)15(11)20/h3,5,8,10,12,16H,2,4,6-7,9H2,1H3.
What are the key properties of ethyl 3-(2-chloro-3-fluorocyclohexa-1,5-dien-1-yl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
ethyl 3-(2-chloro-3-fluorocyclohexa-1,5-dien-1-yl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate has a molecular weight of 407.90 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-chloro-3-fluorocyclohexa-1,5-dien-1-yl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate is sourced from PubChem (CID 163927954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).