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

C21H19Cl2FN4O3S — CID 146290209

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

(3S)-4-[[5-[(E)-2-chloroethenyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid (PubChem CID 146290209) has the molecular formula C21H19Cl2FN4O3S and a molecular weight of 497.38 g/mol. Its IUPAC name is (3S)-4-[[5-[(E)-2-chloroethenyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-4-[[5-[(E)-2-chloroethenyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid
• PubChem CID: 146290209
• Molecular Formula: C21H19Cl2FN4O3S
• Molecular Weight: 497.38 g/mol
• Exact Mass: 496.05
• IUPAC Name: (3S)-4-[[5-[(E)-2-chloroethenyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid
• SMILES: O=C(O)[C@@H]1COCCN1CC1=C(/C=C/Cl)C(c2ccc(F)cc2Cl)N=C(c2nccs2)N1
• InChI: InChI=1S/C21H19Cl2FN4O3S/c22-4-3-14-16(10-28-6-7-31-11-17(28)21(29)30)26-19(20-25-5-8-32-20)27-18(14)13-2-1-12(24)9-15(13)23/h1-5,8-9,17-18H,6-7,10-11H2,(H,26,27)(H,29,30)/b4-3+/t17-,18?/m0/s1
• InChIKey: CCIYPPDVGZLARS-LNKDGONFSA-N
• XLogP: 3.82
• TPSA: 87.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.38
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (3S)-4-[[5-[(E)-2-chloroethenyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid (CID 146290209) is (3S)-4-[[5-[(E)-2-chloroethenyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid.

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

The canonical SMILES for (3S)-4-[[5-[(E)-2-chloroethenyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid is O=C(O)[C@@H]1COCCN1CC1=C(/C=C/Cl)C(c2ccc(F)cc2Cl)N=C(c2nccs2)N1.

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

The InChIKey is CCIYPPDVGZLARS-LNKDGONFSA-N. The full InChI is InChI=1S/C21H19Cl2FN4O3S/c22-4-3-14-16(10-28-6-7-31-11-17(28)21(29)30)26-19(20-25-5-8-32-20)27-18(14)13-2-1-12(24)9-15(13)23/h1-5,8-9,17-18H,6-7,10-11H2,(H,26,27)(H,29,30)/b4-3+/t17-,18?/m0/s1.

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

(3S)-4-[[5-[(E)-2-chloroethenyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid has a molecular weight of 497.38 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[5-[(E)-2-chloroethenyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid is sourced from PubChem (CID 146290209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).