methyl 4-(2-chloro-4-fluorophenyl)-6-[[7-[2-(hydroxymethoxy)-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C26H28ClFN4O6S — CID 86293652

About methyl 4-(2-chloro-4-fluorophenyl)-6-[[7-[2-(hydroxymethoxy)-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

methyl 4-(2-chloro-4-fluorophenyl)-6-[[7-[2-(hydroxymethoxy)-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 86293652) has the molecular formula C26H28ClFN4O6S and a molecular weight of 579.05 g/mol. Its IUPAC name is methyl 4-(2-chloro-4-fluorophenyl)-6-[[7-[2-(hydroxymethoxy)-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(2-chloro-4-fluorophenyl)-6-[[7-[2-(hydroxymethoxy)-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 86293652
• Molecular Formula: C26H28ClFN4O6S
• Molecular Weight: 579.05 g/mol
• Exact Mass: 578.14
• IUPAC Name: methyl 4-(2-chloro-4-fluorophenyl)-6-[[7-[2-(hydroxymethoxy)-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• SMILES: COC(=O)C1=C(CN2C3COCC2CC(CC(=O)OCO)C3)NC(c2nccs2)=NC1c1ccc(F)cc1Cl
• InChI: InChI=1S/C26H28ClFN4O6S/c1-36-26(35)22-20(10-32-16-6-14(8-21(34)38-13-33)7-17(32)12-37-11-16)30-24(25-29-4-5-39-25)31-23(22)18-3-2-15(28)9-19(18)27/h2-5,9,14,16-17,23,33H,6-8,10-13H2,1H3,(H,30,31)
• InChIKey: QULUTGIIQILDME-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 122.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.05
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-chloro-4-fluorophenyl)-6-[[7-[2-(hydroxymethoxy)-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of methyl 4-(2-chloro-4-fluorophenyl)-6-[[7-[2-(hydroxymethoxy)-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 86293652) is methyl 4-(2-chloro-4-fluorophenyl)-6-[[7-[2-(hydroxymethoxy)-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for methyl 4-(2-chloro-4-fluorophenyl)-6-[[7-[2-(hydroxymethoxy)-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The canonical SMILES for methyl 4-(2-chloro-4-fluorophenyl)-6-[[7-[2-(hydroxymethoxy)-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(CN2C3COCC2CC(CC(=O)OCO)C3)NC(c2nccs2)=NC1c1ccc(F)cc1Cl.

What is the InChIKey of methyl 4-(2-chloro-4-fluorophenyl)-6-[[7-[2-(hydroxymethoxy)-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The InChIKey is QULUTGIIQILDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClFN4O6S/c1-36-26(35)22-20(10-32-16-6-14(8-21(34)38-13-33)7-17(32)12-37-11-16)30-24(25-29-4-5-39-25)31-23(22)18-3-2-15(28)9-19(18)27/h2-5,9,14,16-17,23,33H,6-8,10-13H2,1H3,(H,30,31).

What are the key properties of methyl 4-(2-chloro-4-fluorophenyl)-6-[[7-[2-(hydroxymethoxy)-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

methyl 4-(2-chloro-4-fluorophenyl)-6-[[7-[2-(hydroxymethoxy)-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 579.05 g/mol, XLogP of 2.82, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(2-chloro-4-fluorophenyl)-6-[[7-[2-(hydroxymethoxy)-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 86293652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).