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

C25H30FN5O2S — CID 18470303

IUPAC2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-heptylacetamide
SMILESCCCCCCCNC(=O)Cn1cc(Cc2cncnc2)c(=O)nc1SCc1ccc(F)cc1
InChIInChI=1S/C25H30FN5O2S/c1-2-3-4-5-6-11-29-23(32)16-31-15-21(12-20-13-27-18-28-14-20)24(33)30-25(31)34-17-19-7-9-22(26)10-8-19/h7-10,13-15,18H,2-6,11-12,16-17H2,1H3,(H,29,32)
InChIKeyHIOVNVFJROSQPU-UHFFFAOYSA-N
MW483.61 g/mol
LogP4.14
Rot. Bonds13

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

2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-heptylacetamide (PubChem CID 18470303) has the molecular formula C25H30FN5O2S and a molecular weight of 483.61 g/mol. Its IUPAC name is 2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-heptylacetamide.

Molecular Properties

Compound Name2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-heptylacetamide
PubChem CID18470303
Molecular FormulaC25H30FN5O2S
Molecular Weight483.61 g/mol
Exact Mass483.21
IUPAC Name2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-heptylacetamide
SMILESCCCCCCCNC(=O)Cn1cc(Cc2cncnc2)c(=O)nc1SCc1ccc(F)cc1
InChIInChI=1S/C25H30FN5O2S/c1-2-3-4-5-6-11-29-23(32)16-31-15-21(12-20-13-27-18-28-14-20)24(33)30-25(31)34-17-19-7-9-22(26)10-8-19/h7-10,13-15,18H,2-6,11-12,16-17H2,1H3,(H,29,32)
InChIKeyHIOVNVFJROSQPU-UHFFFAOYSA-N
XLogP4.14
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.61
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-heptylacetamide?
The IUPAC name of 2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-heptylacetamide (CID 18470303) is 2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-heptylacetamide.
What is the SMILES notation for 2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-heptylacetamide?
The canonical SMILES for 2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-heptylacetamide is CCCCCCCNC(=O)Cn1cc(Cc2cncnc2)c(=O)nc1SCc1ccc(F)cc1.
What is the InChIKey of 2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-heptylacetamide?
The InChIKey is HIOVNVFJROSQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN5O2S/c1-2-3-4-5-6-11-29-23(32)16-31-15-21(12-20-13-27-18-28-14-20)24(33)30-25(31)34-17-19-7-9-22(26)10-8-19/h7-10,13-15,18H,2-6,11-12,16-17H2,1H3,(H,29,32).
What are the key properties of 2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-heptylacetamide?
2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-heptylacetamide has a molecular weight of 483.61 g/mol, XLogP of 4.14, 13 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-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-heptylacetamide is sourced from PubChem (CID 18470303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).