ethyl 6-[[4-fluoro-3-[[formyl-[(3-formylcyclobutyl)methyl]amino]methyl]-4-methylpiperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C25H34FN5O4S — CID 167108406

About ethyl 6-[[4-fluoro-3-[[formyl-[(3-formylcyclobutyl)methyl]amino]methyl]-4-methylpiperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

ethyl 6-[[4-fluoro-3-[[formyl-[(3-formylcyclobutyl)methyl]amino]methyl]-4-methylpiperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 167108406) has the molecular formula C25H34FN5O4S and a molecular weight of 519.64 g/mol. Its IUPAC name is ethyl 6-[[4-fluoro-3-[[formyl-[(3-formylcyclobutyl)methyl]amino]methyl]-4-methylpiperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[[4-fluoro-3-[[formyl-[(3-formylcyclobutyl)methyl]amino]methyl]-4-methylpiperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 167108406
• Molecular Formula: C25H34FN5O4S
• Molecular Weight: 519.64 g/mol
• Exact Mass: 519.23
• IUPAC Name: ethyl 6-[[4-fluoro-3-[[formyl-[(3-formylcyclobutyl)methyl]amino]methyl]-4-methylpiperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN2CCC(C)(F)C(CN(C=O)CC3CC(C=O)C3)C2)NC(c2nccs2)=NC1
• InChI: InChI=1S/C25H34FN5O4S/c1-3-35-24(34)20-10-28-22(23-27-5-7-36-23)29-21(20)14-30-6-4-25(2,26)19(12-30)13-31(16-33)11-17-8-18(9-17)15-32/h5,7,15-19H,3-4,6,8-14H2,1-2H3,(H,28,29)
• InChIKey: NQVWNWJEIRGIDM-UHFFFAOYSA-N
• XLogP: 2.04
• TPSA: 104.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.64
LogP ≤ 5	2.04
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 6-[[4-fluoro-3-[[formyl-[(3-formylcyclobutyl)methyl]amino]methyl]-4-methylpiperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of ethyl 6-[[4-fluoro-3-[[formyl-[(3-formylcyclobutyl)methyl]amino]methyl]-4-methylpiperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 167108406) is ethyl 6-[[4-fluoro-3-[[formyl-[(3-formylcyclobutyl)methyl]amino]methyl]-4-methylpiperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 6-[[4-fluoro-3-[[formyl-[(3-formylcyclobutyl)methyl]amino]methyl]-4-methylpiperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The canonical SMILES for ethyl 6-[[4-fluoro-3-[[formyl-[(3-formylcyclobutyl)methyl]amino]methyl]-4-methylpiperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCC(C)(F)C(CN(C=O)CC3CC(C=O)C3)C2)NC(c2nccs2)=NC1.

What is the InChIKey of ethyl 6-[[4-fluoro-3-[[formyl-[(3-formylcyclobutyl)methyl]amino]methyl]-4-methylpiperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The InChIKey is NQVWNWJEIRGIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FN5O4S/c1-3-35-24(34)20-10-28-22(23-27-5-7-36-23)29-21(20)14-30-6-4-25(2,26)19(12-30)13-31(16-33)11-17-8-18(9-17)15-32/h5,7,15-19H,3-4,6,8-14H2,1-2H3,(H,28,29).

What are the key properties of ethyl 6-[[4-fluoro-3-[[formyl-[(3-formylcyclobutyl)methyl]amino]methyl]-4-methylpiperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

ethyl 6-[[4-fluoro-3-[[formyl-[(3-formylcyclobutyl)methyl]amino]methyl]-4-methylpiperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 519.64 g/mol, XLogP of 2.04, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[[4-fluoro-3-[[formyl-[(3-formylcyclobutyl)methyl]amino]methyl]-4-methylpiperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 167108406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).