ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[(3,3-difluoropiperidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methanol;prop-2-enal

C26H30BrF3N4O4S — CID 142350408

About ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[(3,3-difluoropiperidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methanol;prop-2-enal

ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[(3,3-difluoropiperidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methanol;prop-2-enal (PubChem CID 142350408) has the molecular formula C26H30BrF3N4O4S and a molecular weight of 631.52 g/mol. Its IUPAC name is ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[(3,3-difluoropiperidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methanol;prop-2-enal.

Molecular Properties

• Compound Name: ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[(3,3-difluoropiperidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methanol;prop-2-enal
• PubChem CID: 142350408
• Molecular Formula: C26H30BrF3N4O4S
• Molecular Weight: 631.52 g/mol
• Exact Mass: 630.11
• IUPAC Name: ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[(3,3-difluoropiperidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methanol;prop-2-enal
• SMILES: C=CC=O.CCOC(=O)C1=C(CN2CCCC(F)(F)C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br.CO
• InChI: InChI=1S/C22H22BrF3N4O2S.C3H4O.CH4O/c1-2-32-21(31)17-16(11-30-8-3-6-22(25,26)12-30)28-19(20-27-7-9-33-20)29-18(17)14-5-4-13(24)10-15(14)23;1-2-3-4;1-2/h4-5,7,9-10,18H,2-3,6,8,11-12H2,1H3,(H,28,29);2-3H,1H2;2H,1H3/t18-;;/m0../s1
• InChIKey: LMNQSGGDFULNNT-NTEVMMBTSA-N
• XLogP: 4.66
• TPSA: 104.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.52
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[(3,3-difluoropiperidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methanol;prop-2-enal?

The IUPAC name of ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[(3,3-difluoropiperidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methanol;prop-2-enal (CID 142350408) is ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[(3,3-difluoropiperidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methanol;prop-2-enal.

What is the SMILES notation for ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[(3,3-difluoropiperidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methanol;prop-2-enal?

The canonical SMILES for ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[(3,3-difluoropiperidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methanol;prop-2-enal is C=CC=O.CCOC(=O)C1=C(CN2CCCC(F)(F)C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br.CO.

What is the InChIKey of ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[(3,3-difluoropiperidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methanol;prop-2-enal?

The InChIKey is LMNQSGGDFULNNT-NTEVMMBTSA-N. The full InChI is InChI=1S/C22H22BrF3N4O2S.C3H4O.CH4O/c1-2-32-21(31)17-16(11-30-8-3-6-22(25,26)12-30)28-19(20-27-7-9-33-20)29-18(17)14-5-4-13(24)10-15(14)23;1-2-3-4;1-2/h4-5,7,9-10,18H,2-3,6,8,11-12H2,1H3,(H,28,29);2-3H,1H2;2H,1H3/t18-;;/m0../s1.

What are the key properties of ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[(3,3-difluoropiperidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methanol;prop-2-enal?

ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[(3,3-difluoropiperidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methanol;prop-2-enal has a molecular weight of 631.52 g/mol, XLogP of 4.66, 7 rotatable bonds, 2 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-[(3,3-difluoropiperidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methanol;prop-2-enal is sourced from PubChem (CID 142350408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).