3-[[5-[2-(1,2-dihydropyrimidin-2-yl)-5-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-ethyl-2-fluorophenoxy]methyl]thiolane 1-oxide

C25H30FN5O2S — CID 122681064

About 3-[[5-[2-(1,2-dihydropyrimidin-2-yl)-5-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-ethyl-2-fluorophenoxy]methyl]thiolane 1-oxide

3-[[5-[2-(1,2-dihydropyrimidin-2-yl)-5-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-ethyl-2-fluorophenoxy]methyl]thiolane 1-oxide (PubChem CID 122681064) has the molecular formula C25H30FN5O2S and a molecular weight of 483.61 g/mol. Its IUPAC name is 3-[[5-[2-(1,2-dihydropyrimidin-2-yl)-5-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-ethyl-2-fluorophenoxy]methyl]thiolane 1-oxide.

Molecular Properties

• Compound Name: 3-[[5-[2-(1,2-dihydropyrimidin-2-yl)-5-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-ethyl-2-fluorophenoxy]methyl]thiolane 1-oxide
• PubChem CID: 122681064
• Molecular Formula: C25H30FN5O2S
• Molecular Weight: 483.61 g/mol
• Exact Mass: 483.21
• IUPAC Name: 3-[[5-[2-(1,2-dihydropyrimidin-2-yl)-5-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-ethyl-2-fluorophenoxy]methyl]thiolane 1-oxide
• SMILES: CCc1cc(N2CCc3nc(C4N=CC=CN4)ncc3C2C)cc(OCC2CCS(=O)C2)c1F
• InChI: InChI=1S/C25H30FN5O2S/c1-3-18-11-19(12-22(23(18)26)33-14-17-6-10-34(32)15-17)31-9-5-21-20(16(31)2)13-29-25(30-21)24-27-7-4-8-28-24/h4,7-8,11-13,16-17,24,27H,3,5-6,9-10,14-15H2,1-2H3
• InChIKey: HZPOJYJMWZYHFK-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 79.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.61
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[2-(1,2-dihydropyrimidin-2-yl)-5-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-ethyl-2-fluorophenoxy]methyl]thiolane 1-oxide?

The IUPAC name of 3-[[5-[2-(1,2-dihydropyrimidin-2-yl)-5-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-ethyl-2-fluorophenoxy]methyl]thiolane 1-oxide (CID 122681064) is 3-[[5-[2-(1,2-dihydropyrimidin-2-yl)-5-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-ethyl-2-fluorophenoxy]methyl]thiolane 1-oxide.

What is the SMILES notation for 3-[[5-[2-(1,2-dihydropyrimidin-2-yl)-5-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-ethyl-2-fluorophenoxy]methyl]thiolane 1-oxide?

The canonical SMILES for 3-[[5-[2-(1,2-dihydropyrimidin-2-yl)-5-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-ethyl-2-fluorophenoxy]methyl]thiolane 1-oxide is CCc1cc(N2CCc3nc(C4N=CC=CN4)ncc3C2C)cc(OCC2CCS(=O)C2)c1F.

What is the InChIKey of 3-[[5-[2-(1,2-dihydropyrimidin-2-yl)-5-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-ethyl-2-fluorophenoxy]methyl]thiolane 1-oxide?

The InChIKey is HZPOJYJMWZYHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN5O2S/c1-3-18-11-19(12-22(23(18)26)33-14-17-6-10-34(32)15-17)31-9-5-21-20(16(31)2)13-29-25(30-21)24-27-7-4-8-28-24/h4,7-8,11-13,16-17,24,27H,3,5-6,9-10,14-15H2,1-2H3.

What are the key properties of 3-[[5-[2-(1,2-dihydropyrimidin-2-yl)-5-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-ethyl-2-fluorophenoxy]methyl]thiolane 1-oxide?

3-[[5-[2-(1,2-dihydropyrimidin-2-yl)-5-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-ethyl-2-fluorophenoxy]methyl]thiolane 1-oxide has a molecular weight of 483.61 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[2-(1,2-dihydropyrimidin-2-yl)-5-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-ethyl-2-fluorophenoxy]methyl]thiolane 1-oxide is sourced from PubChem (CID 122681064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).