methyl (3S)-4-[[4-(3,4-difluorophenyl)-5-methoxycarbonyl-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]morpholine-3-carboxylate

C23H24F2N4O5S — CID 71767332

About methyl (3S)-4-[[4-(3,4-difluorophenyl)-5-methoxycarbonyl-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]morpholine-3-carboxylate

methyl (3S)-4-[[4-(3,4-difluorophenyl)-5-methoxycarbonyl-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]morpholine-3-carboxylate (PubChem CID 71767332) has the molecular formula C23H24F2N4O5S and a molecular weight of 506.53 g/mol. Its IUPAC name is methyl (3S)-4-[[4-(3,4-difluorophenyl)-5-methoxycarbonyl-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]morpholine-3-carboxylate.

Molecular Properties

• Compound Name: methyl (3S)-4-[[4-(3,4-difluorophenyl)-5-methoxycarbonyl-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]morpholine-3-carboxylate
• PubChem CID: 71767332
• Molecular Formula: C23H24F2N4O5S
• Molecular Weight: 506.53 g/mol
• Exact Mass: 506.14
• IUPAC Name: methyl (3S)-4-[[4-(3,4-difluorophenyl)-5-methoxycarbonyl-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]morpholine-3-carboxylate
• SMILES: COC(=O)C1=C(CN2CCOC[C@H]2C(=O)OC)NC(c2nccs2)=NC1(C)c1ccc(F)c(F)c1
• InChI: InChI=1S/C23H24F2N4O5S/c1-23(13-4-5-14(24)15(25)10-13)18(22(31)33-3)16(27-19(28-23)20-26-6-9-35-20)11-29-7-8-34-12-17(29)21(30)32-2/h4-6,9-10,17H,7-8,11-12H2,1-3H3,(H,27,28)/t17-,23?/m0/s1
• InChIKey: AHYZQDKSYBOGMD-NVHKAFQKSA-N
• XLogP: 1.99
• TPSA: 102.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.53
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-4-[[4-(3,4-difluorophenyl)-5-methoxycarbonyl-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]morpholine-3-carboxylate?

The IUPAC name of methyl (3S)-4-[[4-(3,4-difluorophenyl)-5-methoxycarbonyl-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]morpholine-3-carboxylate (CID 71767332) is methyl (3S)-4-[[4-(3,4-difluorophenyl)-5-methoxycarbonyl-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]morpholine-3-carboxylate.

What is the SMILES notation for methyl (3S)-4-[[4-(3,4-difluorophenyl)-5-methoxycarbonyl-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]morpholine-3-carboxylate?

The canonical SMILES for methyl (3S)-4-[[4-(3,4-difluorophenyl)-5-methoxycarbonyl-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]morpholine-3-carboxylate is COC(=O)C1=C(CN2CCOC[C@H]2C(=O)OC)NC(c2nccs2)=NC1(C)c1ccc(F)c(F)c1.

What is the InChIKey of methyl (3S)-4-[[4-(3,4-difluorophenyl)-5-methoxycarbonyl-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]morpholine-3-carboxylate?

The InChIKey is AHYZQDKSYBOGMD-NVHKAFQKSA-N. The full InChI is InChI=1S/C23H24F2N4O5S/c1-23(13-4-5-14(24)15(25)10-13)18(22(31)33-3)16(27-19(28-23)20-26-6-9-35-20)11-29-7-8-34-12-17(29)21(30)32-2/h4-6,9-10,17H,7-8,11-12H2,1-3H3,(H,27,28)/t17-,23?/m0/s1.

What are the key properties of methyl (3S)-4-[[4-(3,4-difluorophenyl)-5-methoxycarbonyl-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]morpholine-3-carboxylate?

methyl (3S)-4-[[4-(3,4-difluorophenyl)-5-methoxycarbonyl-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]morpholine-3-carboxylate has a molecular weight of 506.53 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-4-[[4-(3,4-difluorophenyl)-5-methoxycarbonyl-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]morpholine-3-carboxylate is sourced from PubChem (CID 71767332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).