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

C31H42FN5O3S — CID 18470446

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

N-dodecyl-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-[(2-oxo-1H-pyrimidin-5-yl)methyl]pyrimidin-1-yl]-N-methylacetamide (PubChem CID 18470446) has the molecular formula C31H42FN5O3S and a molecular weight of 583.77 g/mol. Its IUPAC name is N-dodecyl-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-[(2-oxo-1H-pyrimidin-5-yl)methyl]pyrimidin-1-yl]-N-methylacetamide.

Molecular Properties

• Compound Name: N-dodecyl-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-[(2-oxo-1H-pyrimidin-5-yl)methyl]pyrimidin-1-yl]-N-methylacetamide
• PubChem CID: 18470446
• Molecular Formula: C31H42FN5O3S
• Molecular Weight: 583.77 g/mol
• Exact Mass: 583.30
• IUPAC Name: N-dodecyl-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-[(2-oxo-1H-pyrimidin-5-yl)methyl]pyrimidin-1-yl]-N-methylacetamide
• SMILES: CCCCCCCCCCCCN(C)C(=O)Cn1cc(Cc2cnc(=O)[nH]c2)c(=O)nc1SCc1ccc(F)cc1
• InChI: InChI=1S/C31H42FN5O3S/c1-3-4-5-6-7-8-9-10-11-12-17-36(2)28(38)22-37-21-26(18-25-19-33-30(40)34-20-25)29(39)35-31(37)41-23-24-13-15-27(32)16-14-24/h13-16,19-21H,3-12,17-18,22-23H2,1-2H3,(H,33,34,40)
• InChIKey: LPFVTHQVZUGCCO-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 100.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.77
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
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-[(2-oxo-1H-pyrimidin-5-yl)methyl]pyrimidin-1-yl]-N-methylacetamide?

The IUPAC name of N-dodecyl-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-[(2-oxo-1H-pyrimidin-5-yl)methyl]pyrimidin-1-yl]-N-methylacetamide (CID 18470446) is N-dodecyl-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-[(2-oxo-1H-pyrimidin-5-yl)methyl]pyrimidin-1-yl]-N-methylacetamide.

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

The canonical SMILES for N-dodecyl-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-[(2-oxo-1H-pyrimidin-5-yl)methyl]pyrimidin-1-yl]-N-methylacetamide is CCCCCCCCCCCCN(C)C(=O)Cn1cc(Cc2cnc(=O)[nH]c2)c(=O)nc1SCc1ccc(F)cc1.

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

The InChIKey is LPFVTHQVZUGCCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42FN5O3S/c1-3-4-5-6-7-8-9-10-11-12-17-36(2)28(38)22-37-21-26(18-25-19-33-30(40)34-20-25)29(39)35-31(37)41-23-24-13-15-27(32)16-14-24/h13-16,19-21H,3-12,17-18,22-23H2,1-2H3,(H,33,34,40).

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

N-dodecyl-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-[(2-oxo-1H-pyrimidin-5-yl)methyl]pyrimidin-1-yl]-N-methylacetamide has a molecular weight of 583.77 g/mol, XLogP of 5.73, 18 rotatable bonds, 1 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-[(2-oxo-1H-pyrimidin-5-yl)methyl]pyrimidin-1-yl]-N-methylacetamide is sourced from PubChem (CID 18470446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).