ethyl 4-(2,4-dichlorophenyl)-2-(1,3-thiazol-2-yl)-6-[[4-(2,2,2-trifluoroacetyl)pyrazin-1-yl]methyl]-1,4-dihydropyrimidine-5-carboxylate

C23H18Cl2F3N5O3S — CID 46852350

About ethyl 4-(2,4-dichlorophenyl)-2-(1,3-thiazol-2-yl)-6-[[4-(2,2,2-trifluoroacetyl)pyrazin-1-yl]methyl]-1,4-dihydropyrimidine-5-carboxylate

ethyl 4-(2,4-dichlorophenyl)-2-(1,3-thiazol-2-yl)-6-[[4-(2,2,2-trifluoroacetyl)pyrazin-1-yl]methyl]-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 46852350) has the molecular formula C23H18Cl2F3N5O3S and a molecular weight of 572.40 g/mol. Its IUPAC name is ethyl 4-(2,4-dichlorophenyl)-2-(1,3-thiazol-2-yl)-6-[[4-(2,2,2-trifluoroacetyl)pyrazin-1-yl]methyl]-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-(2,4-dichlorophenyl)-2-(1,3-thiazol-2-yl)-6-[[4-(2,2,2-trifluoroacetyl)pyrazin-1-yl]methyl]-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 46852350
• Molecular Formula: C23H18Cl2F3N5O3S
• Molecular Weight: 572.40 g/mol
• Exact Mass: 571.05
• IUPAC Name: ethyl 4-(2,4-dichlorophenyl)-2-(1,3-thiazol-2-yl)-6-[[4-(2,2,2-trifluoroacetyl)pyrazin-1-yl]methyl]-1,4-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN2C=CN(C(=O)C(F)(F)F)C=C2)NC(c2nccs2)=NC1c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C23H18Cl2F3N5O3S/c1-2-36-21(34)17-16(12-32-6-8-33(9-7-32)22(35)23(26,27)28)30-19(20-29-5-10-37-20)31-18(17)14-4-3-13(24)11-15(14)25/h3-11,18H,2,12H2,1H3,(H,30,31)
• InChIKey: DBVCZVSPRXHRSG-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 87.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.40
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,4-dichlorophenyl)-2-(1,3-thiazol-2-yl)-6-[[4-(2,2,2-trifluoroacetyl)pyrazin-1-yl]methyl]-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of ethyl 4-(2,4-dichlorophenyl)-2-(1,3-thiazol-2-yl)-6-[[4-(2,2,2-trifluoroacetyl)pyrazin-1-yl]methyl]-1,4-dihydropyrimidine-5-carboxylate (CID 46852350) is ethyl 4-(2,4-dichlorophenyl)-2-(1,3-thiazol-2-yl)-6-[[4-(2,2,2-trifluoroacetyl)pyrazin-1-yl]methyl]-1,4-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 4-(2,4-dichlorophenyl)-2-(1,3-thiazol-2-yl)-6-[[4-(2,2,2-trifluoroacetyl)pyrazin-1-yl]methyl]-1,4-dihydropyrimidine-5-carboxylate?

The canonical SMILES for ethyl 4-(2,4-dichlorophenyl)-2-(1,3-thiazol-2-yl)-6-[[4-(2,2,2-trifluoroacetyl)pyrazin-1-yl]methyl]-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2C=CN(C(=O)C(F)(F)F)C=C2)NC(c2nccs2)=NC1c1ccc(Cl)cc1Cl.

What is the InChIKey of ethyl 4-(2,4-dichlorophenyl)-2-(1,3-thiazol-2-yl)-6-[[4-(2,2,2-trifluoroacetyl)pyrazin-1-yl]methyl]-1,4-dihydropyrimidine-5-carboxylate?

The InChIKey is DBVCZVSPRXHRSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2F3N5O3S/c1-2-36-21(34)17-16(12-32-6-8-33(9-7-32)22(35)23(26,27)28)30-19(20-29-5-10-37-20)31-18(17)14-4-3-13(24)11-15(14)25/h3-11,18H,2,12H2,1H3,(H,30,31).

What are the key properties of ethyl 4-(2,4-dichlorophenyl)-2-(1,3-thiazol-2-yl)-6-[[4-(2,2,2-trifluoroacetyl)pyrazin-1-yl]methyl]-1,4-dihydropyrimidine-5-carboxylate?

ethyl 4-(2,4-dichlorophenyl)-2-(1,3-thiazol-2-yl)-6-[[4-(2,2,2-trifluoroacetyl)pyrazin-1-yl]methyl]-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 572.40 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-(2,4-dichlorophenyl)-2-(1,3-thiazol-2-yl)-6-[[4-(2,2,2-trifluoroacetyl)pyrazin-1-yl]methyl]-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 46852350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).