ethyl 6-[(3a-fluoro-1-oxo-2,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C18H22FN5O3S — CID 167108101

IUPACethyl 6-[(3a-fluoro-1-oxo-2,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCC3C(=O)NCC3(F)C2)NC(c2nccs2)=NC1
InChIInChI=1S/C18H22FN5O3S/c1-2-27-17(26)11-7-21-14(16-20-4-6-28-16)23-13(11)8-24-5-3-12-15(25)22-9-18(12,19)10-24/h4,6,12H,2-3,5,7-10H2,1H3,(H,21,23)(H,22,25)
InChIKeyMHLRSTSUSTYUIG-UHFFFAOYSA-N
MW407.47 g/mol
LogP0.47
Rot. Bonds5

About ethyl 6-[(3a-fluoro-1-oxo-2,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

ethyl 6-[(3a-fluoro-1-oxo-2,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 167108101) has the molecular formula C18H22FN5O3S and a molecular weight of 407.47 g/mol. Its IUPAC name is ethyl 6-[(3a-fluoro-1-oxo-2,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(3a-fluoro-1-oxo-2,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
PubChem CID167108101
Molecular FormulaC18H22FN5O3S
Molecular Weight407.47 g/mol
Exact Mass407.14
IUPAC Nameethyl 6-[(3a-fluoro-1-oxo-2,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCC3C(=O)NCC3(F)C2)NC(c2nccs2)=NC1
InChIInChI=1S/C18H22FN5O3S/c1-2-27-17(26)11-7-21-14(16-20-4-6-28-16)23-13(11)8-24-5-3-12-15(25)22-9-18(12,19)10-24/h4,6,12H,2-3,5,7-10H2,1H3,(H,21,23)(H,22,25)
InChIKeyMHLRSTSUSTYUIG-UHFFFAOYSA-N
XLogP0.47
TPSA95.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 6-[(3a-fluoro-1-oxo-2,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-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

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
2-[[1-[[5-Ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoropiperidin-4-yl]methylsulfanyl]acetic acid
CID 139302905
Ethyl 6-[(3,3-difluoropiperidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 142350522
Ethyl 6-[[4,4-difluoro-2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 144847328
3-[(3aS,7aR)-1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoro-2,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-2,2-dimethylpropanoic acid
CID 156050100
3-[1-[[5-Ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3a-fluoro-4-oxo-2,3,6,6a-tetrahydropyrrolo[3,4-b]pyrrol-5-yl]-2,2-dimethylpropanoic acid
CID 156052899
3-[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoro-4-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,4-b]pyrrol-5-yl]-2,2-dimethylpropanoic acid
CID 156053439
ethyl (4S)-4-(2-ethyl-3-fluorocyclohepta-1,3,5-trien-1-yl)-6-[(1-oxo-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,4-c]pyridin-5-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 167107757
Ethyl 6-[(3a-fluoro-3-oxo-2,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 167107764
Ethyl 6-[(7a-fluoro-1-oxo-2,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 167107792
1-[[[1-[[5-Ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoro-4-methylpiperidin-3-yl]methyl-formylamino]methyl]cyclopentane-1-carboxylic acid
CID 167107833
1-[[[1-[[5-Ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoro-4-methylpiperidin-3-yl]methyl-formylamino]methyl]cyclopropane-1-carboxylic acid
CID 167108109

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(3a-fluoro-1-oxo-2,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[(3a-fluoro-1-oxo-2,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 167108101) is ethyl 6-[(3a-fluoro-1-oxo-2,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[(3a-fluoro-1-oxo-2,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[(3a-fluoro-1-oxo-2,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCC3C(=O)NCC3(F)C2)NC(c2nccs2)=NC1.
What is the InChIKey of ethyl 6-[(3a-fluoro-1-oxo-2,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is MHLRSTSUSTYUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5O3S/c1-2-27-17(26)11-7-21-14(16-20-4-6-28-16)23-13(11)8-24-5-3-12-15(25)22-9-18(12,19)10-24/h4,6,12H,2-3,5,7-10H2,1H3,(H,21,23)(H,22,25).
What are the key properties of ethyl 6-[(3a-fluoro-1-oxo-2,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
ethyl 6-[(3a-fluoro-1-oxo-2,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 407.47 g/mol, XLogP of 0.47, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(3a-fluoro-1-oxo-2,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 167108101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).