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

C27H34FN5O3S — CID 18540816

IUPAC2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-[(2-oxo-1H-pyrimidin-5-yl)methyl]pyrimidin-1-yl]-N-methyl-N-octylacetamide
SMILESCCCCCCCCN(C)C(=O)Cn1cc(Cc2cnc(=O)[nH]c2)c(=O)nc1SCc1ccc(F)cc1
InChIInChI=1S/C27H34FN5O3S/c1-3-4-5-6-7-8-13-32(2)24(34)18-33-17-22(14-21-15-29-26(36)30-16-21)25(35)31-27(33)37-19-20-9-11-23(28)12-10-20/h9-12,15-17H,3-8,13-14,18-19H2,1-2H3,(H,29,30,36)
InChIKeyQCDCEUHORMYOQN-UHFFFAOYSA-N
MW527.67 g/mol
LogP4.17
Rot. Bonds14

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

2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-[(2-oxo-1H-pyrimidin-5-yl)methyl]pyrimidin-1-yl]-N-methyl-N-octylacetamide (PubChem CID 18540816) has the molecular formula C27H34FN5O3S and a molecular weight of 527.67 g/mol. Its IUPAC name is 2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-[(2-oxo-1H-pyrimidin-5-yl)methyl]pyrimidin-1-yl]-N-methyl-N-octylacetamide.

Molecular Properties

Compound Name2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-[(2-oxo-1H-pyrimidin-5-yl)methyl]pyrimidin-1-yl]-N-methyl-N-octylacetamide
PubChem CID18540816
Molecular FormulaC27H34FN5O3S
Molecular Weight527.67 g/mol
Exact Mass527.24
IUPAC Name2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-[(2-oxo-1H-pyrimidin-5-yl)methyl]pyrimidin-1-yl]-N-methyl-N-octylacetamide
SMILESCCCCCCCCN(C)C(=O)Cn1cc(Cc2cnc(=O)[nH]c2)c(=O)nc1SCc1ccc(F)cc1
InChIInChI=1S/C27H34FN5O3S/c1-3-4-5-6-7-8-13-32(2)24(34)18-33-17-22(14-21-15-29-26(36)30-16-21)25(35)31-27(33)37-19-20-9-11-23(28)12-10-20/h9-12,15-17H,3-8,13-14,18-19H2,1-2H3,(H,29,30,36)
InChIKeyQCDCEUHORMYOQN-UHFFFAOYSA-N
XLogP4.17
TPSA100.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.67
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-[(2-oxo-1H-pyrimidin-5-yl)methyl]pyrimidin-1-yl]-N-methyl-N-octylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-[(2-oxo-1H-pyrimidin-5-yl)methyl]pyrimidin-1-yl]-N-methyl-N-octylacetamide?
The IUPAC name of 2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-[(2-oxo-1H-pyrimidin-5-yl)methyl]pyrimidin-1-yl]-N-methyl-N-octylacetamide (CID 18540816) is 2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-[(2-oxo-1H-pyrimidin-5-yl)methyl]pyrimidin-1-yl]-N-methyl-N-octylacetamide.
What is the SMILES notation for 2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-[(2-oxo-1H-pyrimidin-5-yl)methyl]pyrimidin-1-yl]-N-methyl-N-octylacetamide?
The canonical SMILES for 2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-[(2-oxo-1H-pyrimidin-5-yl)methyl]pyrimidin-1-yl]-N-methyl-N-octylacetamide is CCCCCCCCN(C)C(=O)Cn1cc(Cc2cnc(=O)[nH]c2)c(=O)nc1SCc1ccc(F)cc1.
What is the InChIKey of 2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-[(2-oxo-1H-pyrimidin-5-yl)methyl]pyrimidin-1-yl]-N-methyl-N-octylacetamide?
The InChIKey is QCDCEUHORMYOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN5O3S/c1-3-4-5-6-7-8-13-32(2)24(34)18-33-17-22(14-21-15-29-26(36)30-16-21)25(35)31-27(33)37-19-20-9-11-23(28)12-10-20/h9-12,15-17H,3-8,13-14,18-19H2,1-2H3,(H,29,30,36).
What are the key properties of 2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-[(2-oxo-1H-pyrimidin-5-yl)methyl]pyrimidin-1-yl]-N-methyl-N-octylacetamide?
2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-[(2-oxo-1H-pyrimidin-5-yl)methyl]pyrimidin-1-yl]-N-methyl-N-octylacetamide has a molecular weight of 527.67 g/mol, XLogP of 4.17, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-[(2-oxo-1H-pyrimidin-5-yl)methyl]pyrimidin-1-yl]-N-methyl-N-octylacetamide is sourced from PubChem (CID 18540816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).