3-[4-[[(4S)-5-ethoxycarbonyl-4-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]-3,3-difluoropropanoic acid

C19H24F2N4O5S — CID 118409703

IUPAC3-[4-[[(4S)-5-ethoxycarbonyl-4-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]-3,3-difluoropropanoic acid
SMILESCCOC(=O)C1=C(CN2CCOCC2C(F)(F)CC(=O)O)NC(c2nccs2)=N[C@H]1C
InChIInChI=1S/C19H24F2N4O5S/c1-3-30-18(28)15-11(2)23-16(17-22-4-7-31-17)24-12(15)9-25-5-6-29-10-13(25)19(20,21)8-14(26)27/h4,7,11,13H,3,5-6,8-10H2,1-2H3,(H,23,24)(H,26,27)/t11-,13?/m0/s1
InChIKeyNWWBVIAHHDWADE-AMGKYWFPSA-N
MW458.49 g/mol
LogP1.51
Rot. Bonds8

About 3-[4-[[(4S)-5-ethoxycarbonyl-4-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]-3,3-difluoropropanoic acid

3-[4-[[(4S)-5-ethoxycarbonyl-4-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]-3,3-difluoropropanoic acid (PubChem CID 118409703) has the molecular formula C19H24F2N4O5S and a molecular weight of 458.49 g/mol. Its IUPAC name is 3-[4-[[(4S)-5-ethoxycarbonyl-4-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]-3,3-difluoropropanoic acid.

Molecular Properties

Compound Name3-[4-[[(4S)-5-ethoxycarbonyl-4-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]-3,3-difluoropropanoic acid
PubChem CID118409703
Molecular FormulaC19H24F2N4O5S
Molecular Weight458.49 g/mol
Exact Mass458.14
IUPAC Name3-[4-[[(4S)-5-ethoxycarbonyl-4-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]-3,3-difluoropropanoic acid
SMILESCCOC(=O)C1=C(CN2CCOCC2C(F)(F)CC(=O)O)NC(c2nccs2)=N[C@H]1C
InChIInChI=1S/C19H24F2N4O5S/c1-3-30-18(28)15-11(2)23-16(17-22-4-7-31-17)24-12(15)9-25-5-6-29-10-13(25)19(20,21)8-14(26)27/h4,7,11,13H,3,5-6,8-10H2,1-2H3,(H,23,24)(H,26,27)/t11-,13?/m0/s1
InChIKeyNWWBVIAHHDWADE-AMGKYWFPSA-N
XLogP1.51
TPSA113.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[4-[[(4S)-5-ethoxycarbonyl-4-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]-3,3-difluoropropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(4S)-5-ethoxycarbonyl-4-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]-3,3-difluoropropanoic acid?
The IUPAC name of 3-[4-[[(4S)-5-ethoxycarbonyl-4-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]-3,3-difluoropropanoic acid (CID 118409703) is 3-[4-[[(4S)-5-ethoxycarbonyl-4-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]-3,3-difluoropropanoic acid.
What is the SMILES notation for 3-[4-[[(4S)-5-ethoxycarbonyl-4-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]-3,3-difluoropropanoic acid?
The canonical SMILES for 3-[4-[[(4S)-5-ethoxycarbonyl-4-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]-3,3-difluoropropanoic acid is CCOC(=O)C1=C(CN2CCOCC2C(F)(F)CC(=O)O)NC(c2nccs2)=N[C@H]1C.
What is the InChIKey of 3-[4-[[(4S)-5-ethoxycarbonyl-4-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]-3,3-difluoropropanoic acid?
The InChIKey is NWWBVIAHHDWADE-AMGKYWFPSA-N. The full InChI is InChI=1S/C19H24F2N4O5S/c1-3-30-18(28)15-11(2)23-16(17-22-4-7-31-17)24-12(15)9-25-5-6-29-10-13(25)19(20,21)8-14(26)27/h4,7,11,13H,3,5-6,8-10H2,1-2H3,(H,23,24)(H,26,27)/t11-,13?/m0/s1.
What are the key properties of 3-[4-[[(4S)-5-ethoxycarbonyl-4-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]-3,3-difluoropropanoic acid?
3-[4-[[(4S)-5-ethoxycarbonyl-4-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]-3,3-difluoropropanoic acid has a molecular weight of 458.49 g/mol, XLogP of 1.51, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(4S)-5-ethoxycarbonyl-4-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]-3,3-difluoropropanoic acid is sourced from PubChem (CID 118409703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).