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

C20H19ClFN3O2S — CID 126756470

IUPACethyl 3-(2-chloro-4-fluorophenyl)-1-(4-methyl-1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
SMILESCCOC(=O)C1=C2CCCN2C(c2nc(C)cs2)=NC1c1ccc(F)cc1Cl
InChIInChI=1S/C20H19ClFN3O2S/c1-3-27-20(26)16-15-5-4-8-25(15)18(19-23-11(2)10-28-19)24-17(16)13-7-6-12(22)9-14(13)21/h6-7,9-10,17H,3-5,8H2,1-2H3
InChIKeyWHSREMNQTTUNQN-UHFFFAOYSA-N
MW419.91 g/mol
LogP4.66
Rot. Bonds4

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

ethyl 3-(2-chloro-4-fluorophenyl)-1-(4-methyl-1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate (PubChem CID 126756470) has the molecular formula C20H19ClFN3O2S and a molecular weight of 419.91 g/mol. Its IUPAC name is ethyl 3-(2-chloro-4-fluorophenyl)-1-(4-methyl-1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-chloro-4-fluorophenyl)-1-(4-methyl-1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
PubChem CID126756470
Molecular FormulaC20H19ClFN3O2S
Molecular Weight419.91 g/mol
Exact Mass419.09
IUPAC Nameethyl 3-(2-chloro-4-fluorophenyl)-1-(4-methyl-1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
SMILESCCOC(=O)C1=C2CCCN2C(c2nc(C)cs2)=NC1c1ccc(F)cc1Cl
InChIInChI=1S/C20H19ClFN3O2S/c1-3-27-20(26)16-15-5-4-8-25(15)18(19-23-11(2)10-28-19)24-17(16)13-7-6-12(22)9-14(13)21/h6-7,9-10,17H,3-5,8H2,1-2H3
InChIKeyWHSREMNQTTUNQN-UHFFFAOYSA-N
XLogP4.66
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.91
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 163848093
CID 163848093
ethyl (3S)-3-(2-bromo-4-fluorophenyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126756842
ethyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-(4-methyl-1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 139036011
ethyl (8R)-8-(2-chloro-4-fluorophenyl)-3,3-dioxo-10-(1,3-thiazol-2-yl)-1,2,4,5,6,8-hexahydropyrimido[1,6-d][1,2,4,8]thiatriazocine-7-carboxylate
CID 138722713
[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-ethoxycarbonyl-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-6-carbonyl]azanium
CID 144965929
ethyl (6S)-3-(2-chloro-4-fluorophenyl)-6-[(2,2-difluoroacetyl)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 130209096
ethyl 4-(2-chloro-4-fluorophenyl)-2-[4-(2-methoxy-2-oxoethyl)-1,3-thiazol-2-yl]-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 141354108
ethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-[(2,2-difluoro-1-hydroxyethyl)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126757216
ethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-(2H-tetrazol-5-yl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126757021
ethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-(difluoromethylsulfonylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126756655
ethyl (3R,6R)-3-(2-chloro-4-fluorophenyl)-6-(2H-tetrazol-5-yl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 130209163
ethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-(oxetan-3-ylsulfonylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126756984

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-chloro-4-fluorophenyl)-1-(4-methyl-1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The IUPAC name of ethyl 3-(2-chloro-4-fluorophenyl)-1-(4-methyl-1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate (CID 126756470) is ethyl 3-(2-chloro-4-fluorophenyl)-1-(4-methyl-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-4-fluorophenyl)-1-(4-methyl-1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The canonical SMILES for ethyl 3-(2-chloro-4-fluorophenyl)-1-(4-methyl-1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate is CCOC(=O)C1=C2CCCN2C(c2nc(C)cs2)=NC1c1ccc(F)cc1Cl.
What is the InChIKey of ethyl 3-(2-chloro-4-fluorophenyl)-1-(4-methyl-1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The InChIKey is WHSREMNQTTUNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN3O2S/c1-3-27-20(26)16-15-5-4-8-25(15)18(19-23-11(2)10-28-19)24-17(16)13-7-6-12(22)9-14(13)21/h6-7,9-10,17H,3-5,8H2,1-2H3.
What are the key properties of ethyl 3-(2-chloro-4-fluorophenyl)-1-(4-methyl-1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
ethyl 3-(2-chloro-4-fluorophenyl)-1-(4-methyl-1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate has a molecular weight of 419.91 g/mol, XLogP of 4.66, 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-4-fluorophenyl)-1-(4-methyl-1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate is sourced from PubChem (CID 126756470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).