N-butan-2-yl-2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide

C20H25FN4O2S — CID 135631328

About N-butan-2-yl-2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide

N-butan-2-yl-2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 135631328) has the molecular formula C20H25FN4O2S and a molecular weight of 404.51 g/mol. Its IUPAC name is N-butan-2-yl-2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-butan-2-yl-2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide
• PubChem CID: 135631328
• Molecular Formula: C20H25FN4O2S
• Molecular Weight: 404.51 g/mol
• Exact Mass: 404.17
• IUPAC Name: N-butan-2-yl-2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide
• SMILES: CCC(C)NC(=O)CSc1nc2c(c(=O)[nH]1)CN(Cc1ccc(F)cc1)CC2
• InChI: InChI=1S/C20H25FN4O2S/c1-3-13(2)22-18(26)12-28-20-23-17-8-9-25(11-16(17)19(27)24-20)10-14-4-6-15(21)7-5-14/h4-7,13H,3,8-12H2,1-2H3,(H,22,26)(H,23,24,27)
• InChIKey: IAQZQVNHBFKLOK-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 78.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.51
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide?

The IUPAC name of N-butan-2-yl-2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 135631328) is N-butan-2-yl-2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-butan-2-yl-2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-butan-2-yl-2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide is CCC(C)NC(=O)CSc1nc2c(c(=O)[nH]1)CN(Cc1ccc(F)cc1)CC2.

What is the InChIKey of N-butan-2-yl-2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide?

The InChIKey is IAQZQVNHBFKLOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O2S/c1-3-13(2)22-18(26)12-28-20-23-17-8-9-25(11-16(17)19(27)24-20)10-14-4-6-15(21)7-5-14/h4-7,13H,3,8-12H2,1-2H3,(H,22,26)(H,23,24,27).

What are the key properties of N-butan-2-yl-2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide?

N-butan-2-yl-2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 404.51 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 135631328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).