ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[5-fluoro-2-[[methyl(2-oxoethyl)amino]methyl]piperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C26H30BrF2N5O3S — CID 142350424

About ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[5-fluoro-2-[[methyl(2-oxoethyl)amino]methyl]piperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[5-fluoro-2-[[methyl(2-oxoethyl)amino]methyl]piperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 142350424) has the molecular formula C26H30BrF2N5O3S and a molecular weight of 610.53 g/mol. Its IUPAC name is ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[5-fluoro-2-[[methyl(2-oxoethyl)amino]methyl]piperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[5-fluoro-2-[[methyl(2-oxoethyl)amino]methyl]piperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 142350424
• Molecular Formula: C26H30BrF2N5O3S
• Molecular Weight: 610.53 g/mol
• Exact Mass: 609.12
• IUPAC Name: ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[5-fluoro-2-[[methyl(2-oxoethyl)amino]methyl]piperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN2CC(F)CCC2CN(C)CC=O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br
• InChI: InChI=1S/C26H30BrF2N5O3S/c1-3-37-26(36)22-21(15-34-13-17(29)4-6-18(34)14-33(2)9-10-35)31-24(25-30-8-11-38-25)32-23(22)19-7-5-16(28)12-20(19)27/h5,7-8,10-12,17-18,23H,3-4,6,9,13-15H2,1-2H3,(H,31,32)/t17?,18?,23-/m0/s1
• InChIKey: BXMRPCLSDRUHCR-KXXGJQBSSA-N
• XLogP: 3.89
• TPSA: 87.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.53
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[5-fluoro-2-[[methyl(2-oxoethyl)amino]methyl]piperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[5-fluoro-2-[[methyl(2-oxoethyl)amino]methyl]piperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 142350424) is ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[5-fluoro-2-[[methyl(2-oxoethyl)amino]methyl]piperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[5-fluoro-2-[[methyl(2-oxoethyl)amino]methyl]piperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The canonical SMILES for ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[5-fluoro-2-[[methyl(2-oxoethyl)amino]methyl]piperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CC(F)CCC2CN(C)CC=O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br.

What is the InChIKey of ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[5-fluoro-2-[[methyl(2-oxoethyl)amino]methyl]piperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The InChIKey is BXMRPCLSDRUHCR-KXXGJQBSSA-N. The full InChI is InChI=1S/C26H30BrF2N5O3S/c1-3-37-26(36)22-21(15-34-13-17(29)4-6-18(34)14-33(2)9-10-35)31-24(25-30-8-11-38-25)32-23(22)19-7-5-16(28)12-20(19)27/h5,7-8,10-12,17-18,23H,3-4,6,9,13-15H2,1-2H3,(H,31,32)/t17?,18?,23-/m0/s1.

What are the key properties of ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[5-fluoro-2-[[methyl(2-oxoethyl)amino]methyl]piperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[5-fluoro-2-[[methyl(2-oxoethyl)amino]methyl]piperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 610.53 g/mol, XLogP of 3.89, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[5-fluoro-2-[[methyl(2-oxoethyl)amino]methyl]piperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 142350424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).