ethyl (4S)-6-[[3-fluoro-3-(2-oxoethyl)azetidin-1-yl]methyl]-4-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C17H21FN4O3S — CID 142350498

IUPACethyl (4S)-6-[[3-fluoro-3-(2-oxoethyl)azetidin-1-yl]methyl]-4-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CC(F)(CC=O)C2)NC(c2nccs2)=N[C@H]1C
InChIInChI=1S/C17H21FN4O3S/c1-3-25-16(24)13-11(2)20-14(15-19-5-7-26-15)21-12(13)8-22-9-17(18,10-22)4-6-23/h5-7,11H,3-4,8-10H2,1-2H3,(H,20,21)/t11-/m0/s1
InChIKeyRGOPBAXOHKVQOQ-NSHDSACASA-N
MW380.45 g/mol
LogP1.31
Rot. Bonds7

About ethyl (4S)-6-[[3-fluoro-3-(2-oxoethyl)azetidin-1-yl]methyl]-4-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

ethyl (4S)-6-[[3-fluoro-3-(2-oxoethyl)azetidin-1-yl]methyl]-4-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 142350498) has the molecular formula C17H21FN4O3S and a molecular weight of 380.45 g/mol. Its IUPAC name is ethyl (4S)-6-[[3-fluoro-3-(2-oxoethyl)azetidin-1-yl]methyl]-4-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-6-[[3-fluoro-3-(2-oxoethyl)azetidin-1-yl]methyl]-4-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
PubChem CID142350498
Molecular FormulaC17H21FN4O3S
Molecular Weight380.45 g/mol
Exact Mass380.13
IUPAC Nameethyl (4S)-6-[[3-fluoro-3-(2-oxoethyl)azetidin-1-yl]methyl]-4-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CC(F)(CC=O)C2)NC(c2nccs2)=N[C@H]1C
InChIInChI=1S/C17H21FN4O3S/c1-3-25-16(24)13-11(2)20-14(15-19-5-7-26-15)21-12(13)8-22-9-17(18,10-22)4-6-23/h5-7,11H,3-4,8-10H2,1-2H3,(H,20,21)/t11-/m0/s1
InChIKeyRGOPBAXOHKVQOQ-NSHDSACASA-N
XLogP1.31
TPSA83.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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 (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
Ethyl 6-[(3,3-difluoroazetidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 142350473
Ethyl 6-[(3,3-difluoropiperidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 142350522
Ethyl 6-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 144847216
4-[2,2-Difluoropropyl-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]amino]-3-methylbutanoic acid
CID 144847248
Methyl 6-[(2-carbamoyl-4,4-difluoropyrrolidin-1-yl)methyl]-4-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;propane
CID 145644020
ethyl (4R)-6-[[(2S)-2-acetyl-4,4-difluoropyrrolidin-1-yl]methyl]-4-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 145644023
ethyl 4-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-4,6-dimethyl-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylate
CID 153412210
ethyl (4R)-4-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-4,6-dimethyl-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylate
CID 154964360
Ethyl 6-[(2-ethyl-4,4-difluoropyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 155028593

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-6-[[3-fluoro-3-(2-oxoethyl)azetidin-1-yl]methyl]-4-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-6-[[3-fluoro-3-(2-oxoethyl)azetidin-1-yl]methyl]-4-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 142350498) is ethyl (4S)-6-[[3-fluoro-3-(2-oxoethyl)azetidin-1-yl]methyl]-4-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-6-[[3-fluoro-3-(2-oxoethyl)azetidin-1-yl]methyl]-4-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-6-[[3-fluoro-3-(2-oxoethyl)azetidin-1-yl]methyl]-4-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CC(F)(CC=O)C2)NC(c2nccs2)=N[C@H]1C.
What is the InChIKey of ethyl (4S)-6-[[3-fluoro-3-(2-oxoethyl)azetidin-1-yl]methyl]-4-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is RGOPBAXOHKVQOQ-NSHDSACASA-N. The full InChI is InChI=1S/C17H21FN4O3S/c1-3-25-16(24)13-11(2)20-14(15-19-5-7-26-15)21-12(13)8-22-9-17(18,10-22)4-6-23/h5-7,11H,3-4,8-10H2,1-2H3,(H,20,21)/t11-/m0/s1.
What are the key properties of ethyl (4S)-6-[[3-fluoro-3-(2-oxoethyl)azetidin-1-yl]methyl]-4-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
ethyl (4S)-6-[[3-fluoro-3-(2-oxoethyl)azetidin-1-yl]methyl]-4-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 380.45 g/mol, XLogP of 1.31, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-6-[[3-fluoro-3-(2-oxoethyl)azetidin-1-yl]methyl]-4-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 142350498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).