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

C27H34FN5O2S — CID 12051594

IUPAC4-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-heptylbutanamide
SMILESCCCCCCCNC(=O)CCCn1cc(Cc2cncnc2)c(=O)nc1SCc1ccc(F)cc1
InChIInChI=1S/C27H34FN5O2S/c1-2-3-4-5-6-13-31-25(34)8-7-14-33-18-23(15-22-16-29-20-30-17-22)26(35)32-27(33)36-19-21-9-11-24(28)12-10-21/h9-12,16-18,20H,2-8,13-15,19H2,1H3,(H,31,34)
InChIKeyIMOUHFRGKOFIDS-UHFFFAOYSA-N
MW511.67 g/mol
LogP4.92
Rot. Bonds15

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

4-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-heptylbutanamide (PubChem CID 12051594) has the molecular formula C27H34FN5O2S and a molecular weight of 511.67 g/mol. Its IUPAC name is 4-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-heptylbutanamide.

Molecular Properties

Compound Name4-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-heptylbutanamide
PubChem CID12051594
Molecular FormulaC27H34FN5O2S
Molecular Weight511.67 g/mol
Exact Mass511.24
IUPAC Name4-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-heptylbutanamide
SMILESCCCCCCCNC(=O)CCCn1cc(Cc2cncnc2)c(=O)nc1SCc1ccc(F)cc1
InChIInChI=1S/C27H34FN5O2S/c1-2-3-4-5-6-13-31-25(34)8-7-14-33-18-23(15-22-16-29-20-30-17-22)26(35)32-27(33)36-19-21-9-11-24(28)12-10-21/h9-12,16-18,20H,2-8,13-15,19H2,1H3,(H,31,34)
InChIKeyIMOUHFRGKOFIDS-UHFFFAOYSA-N
XLogP4.92
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.67
LogP ≤ 54.92
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 4-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-heptylbutanamide?
The IUPAC name of 4-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-heptylbutanamide (CID 12051594) is 4-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-heptylbutanamide.
What is the SMILES notation for 4-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-heptylbutanamide?
The canonical SMILES for 4-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-heptylbutanamide is CCCCCCCNC(=O)CCCn1cc(Cc2cncnc2)c(=O)nc1SCc1ccc(F)cc1.
What is the InChIKey of 4-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-heptylbutanamide?
The InChIKey is IMOUHFRGKOFIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN5O2S/c1-2-3-4-5-6-13-31-25(34)8-7-14-33-18-23(15-22-16-29-20-30-17-22)26(35)32-27(33)36-19-21-9-11-24(28)12-10-21/h9-12,16-18,20H,2-8,13-15,19H2,1H3,(H,31,34).
What are the key properties of 4-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-heptylbutanamide?
4-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-heptylbutanamide has a molecular weight of 511.67 g/mol, XLogP of 4.92, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-heptylbutanamide is sourced from PubChem (CID 12051594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).