(3S)-4-[[(4S)-4-(3-cyano-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid

C23H22FN5O5S — CID 155527354

About (3S)-4-[[(4S)-4-(3-cyano-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid

(3S)-4-[[(4S)-4-(3-cyano-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid (PubChem CID 155527354) has the molecular formula C23H22FN5O5S and a molecular weight of 499.52 g/mol. Its IUPAC name is (3S)-4-[[(4S)-4-(3-cyano-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-4-[[(4S)-4-(3-cyano-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid
• PubChem CID: 155527354
• Molecular Formula: C23H22FN5O5S
• Molecular Weight: 499.52 g/mol
• Exact Mass: 499.13
• IUPAC Name: (3S)-4-[[(4S)-4-(3-cyano-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid
• SMILES: CCOC(=O)C1=C(CN2CCOC[C@H]2C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)c(C#N)c1
• InChI: InChI=1S/C23H22FN5O5S/c1-2-34-23(32)18-16(11-29-6-7-33-12-17(29)22(30)31)27-20(21-26-5-8-35-21)28-19(18)13-3-4-15(24)14(9-13)10-25/h3-5,8-9,17,19H,2,6-7,11-12H2,1H3,(H,27,28)(H,30,31)/t17-,19-/m0/s1
• InChIKey: MXAPIOFQLPGHQF-HKUYNNGSSA-N
• XLogP: 1.85
• TPSA: 137.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.52
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(4S)-4-(3-cyano-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid?

The IUPAC name of (3S)-4-[[(4S)-4-(3-cyano-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid (CID 155527354) is (3S)-4-[[(4S)-4-(3-cyano-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid.

What is the SMILES notation for (3S)-4-[[(4S)-4-(3-cyano-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid?

The canonical SMILES for (3S)-4-[[(4S)-4-(3-cyano-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid is CCOC(=O)C1=C(CN2CCOC[C@H]2C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)c(C#N)c1.

What is the InChIKey of (3S)-4-[[(4S)-4-(3-cyano-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid?

The InChIKey is MXAPIOFQLPGHQF-HKUYNNGSSA-N. The full InChI is InChI=1S/C23H22FN5O5S/c1-2-34-23(32)18-16(11-29-6-7-33-12-17(29)22(30)31)27-20(21-26-5-8-35-21)28-19(18)13-3-4-15(24)14(9-13)10-25/h3-5,8-9,17,19H,2,6-7,11-12H2,1H3,(H,27,28)(H,30,31)/t17-,19-/m0/s1.

What are the key properties of (3S)-4-[[(4S)-4-(3-cyano-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid?

(3S)-4-[[(4S)-4-(3-cyano-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid has a molecular weight of 499.52 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[(4S)-4-(3-cyano-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid is sourced from PubChem (CID 155527354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).