N-dodecyl-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-methylacetamide

C31H42FN5O2S — CID 18470455

About N-dodecyl-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-methylacetamide

N-dodecyl-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-methylacetamide (PubChem CID 18470455) has the molecular formula C31H42FN5O2S and a molecular weight of 567.78 g/mol. Its IUPAC name is N-dodecyl-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-methylacetamide.

Molecular Properties

• Compound Name: N-dodecyl-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-methylacetamide
• PubChem CID: 18470455
• Molecular Formula: C31H42FN5O2S
• Molecular Weight: 567.78 g/mol
• Exact Mass: 567.30
• IUPAC Name: N-dodecyl-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-methylacetamide
• SMILES: CCCCCCCCCCCCN(C)C(=O)Cn1cc(Cc2cncnc2)c(=O)nc1SCc1ccc(F)cc1
• InChI: InChI=1S/C31H42FN5O2S/c1-3-4-5-6-7-8-9-10-11-12-17-36(2)29(38)22-37-21-27(18-26-19-33-24-34-20-26)30(39)35-31(37)40-23-25-13-15-28(32)16-14-25/h13-16,19-21,24H,3-12,17-18,22-23H2,1-2H3
• InChIKey: VYONXYTXLLWQSH-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 80.98 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.78
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-dodecyl-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-methylacetamide?

The IUPAC name of N-dodecyl-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-methylacetamide (CID 18470455) is N-dodecyl-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-methylacetamide.

What is the SMILES notation for N-dodecyl-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-methylacetamide?

The canonical SMILES for N-dodecyl-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-methylacetamide is CCCCCCCCCCCCN(C)C(=O)Cn1cc(Cc2cncnc2)c(=O)nc1SCc1ccc(F)cc1.

What is the InChIKey of N-dodecyl-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-methylacetamide?

The InChIKey is VYONXYTXLLWQSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42FN5O2S/c1-3-4-5-6-7-8-9-10-11-12-17-36(2)29(38)22-37-21-27(18-26-19-33-24-34-20-26)30(39)35-31(37)40-23-25-13-15-28(32)16-14-25/h13-16,19-21,24H,3-12,17-18,22-23H2,1-2H3.

What are the key properties of N-dodecyl-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-methylacetamide?

N-dodecyl-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-methylacetamide has a molecular weight of 567.78 g/mol, XLogP of 6.43, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-dodecyl-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-methylacetamide is sourced from PubChem (CID 18470455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).