4-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-[(E)-octadec-9-enyl]butanamide

C38H54FN5O2S — CID 10394633

IUPAC4-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-[(E)-octadec-9-enyl]butanamide
SMILESCCCCCCCC/C=C/CCCCCCCCNC(=O)CCCn1cc(Cc2cncnc2)c(=O)nc1SCc1ccc(F)cc1
InChIInChI=1S/C38H54FN5O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-42-36(45)19-18-25-44-29-34(26-33-27-40-31-41-28-33)37(46)43-38(44)47-30-32-20-22-35(39)23-21-32/h9-10,20-23,27-29,31H,2-8,11-19,24-26,30H2,1H3,(H,42,45)/b10-9+
InChIKeyGOEWKHOSUBKSHZ-MDZDMXLPSA-N
MW663.95 g/mol
LogP8.99
Rot. Bonds25

About 4-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-[(E)-octadec-9-enyl]butanamide

4-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-[(E)-octadec-9-enyl]butanamide (PubChem CID 10394633) has the molecular formula C38H54FN5O2S and a molecular weight of 663.95 g/mol. Its IUPAC name is 4-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-[(E)-octadec-9-enyl]butanamide.

Molecular Properties

Compound Name4-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-[(E)-octadec-9-enyl]butanamide
PubChem CID10394633
Molecular FormulaC38H54FN5O2S
Molecular Weight663.95 g/mol
Exact Mass663.40
IUPAC Name4-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-[(E)-octadec-9-enyl]butanamide
SMILESCCCCCCCC/C=C/CCCCCCCCNC(=O)CCCn1cc(Cc2cncnc2)c(=O)nc1SCc1ccc(F)cc1
InChIInChI=1S/C38H54FN5O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-42-36(45)19-18-25-44-29-34(26-33-27-40-31-41-28-33)37(46)43-38(44)47-30-32-20-22-35(39)23-21-32/h9-10,20-23,27-29,31H,2-8,11-19,24-26,30H2,1H3,(H,42,45)/b10-9+
InChIKeyGOEWKHOSUBKSHZ-MDZDMXLPSA-N
XLogP8.99
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.95
LogP ≤ 58.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 9917750
CID 9917750
CID 18470090
CID 18470090
CID 18470395
CID 18470395
CID 18470455
CID 18470455
CID 18470590
CID 18470590
CID 18540820
CID 18540820
CID 21936282
CID 21936282
CID 59900388
CID 59900388
CID 9840384
CID 9840384
CID 12051594
CID 12051594
CID 17899988
CID 17899988
CID 18470168
CID 18470168

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-[(E)-octadec-9-enyl]butanamide?
The IUPAC name of 4-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-[(E)-octadec-9-enyl]butanamide (CID 10394633) is 4-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-[(E)-octadec-9-enyl]butanamide.
What is the SMILES notation for 4-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-[(E)-octadec-9-enyl]butanamide?
The canonical SMILES for 4-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-[(E)-octadec-9-enyl]butanamide is CCCCCCCC/C=C/CCCCCCCCNC(=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-[(E)-octadec-9-enyl]butanamide?
The InChIKey is GOEWKHOSUBKSHZ-MDZDMXLPSA-N. The full InChI is InChI=1S/C38H54FN5O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-42-36(45)19-18-25-44-29-34(26-33-27-40-31-41-28-33)37(46)43-38(44)47-30-32-20-22-35(39)23-21-32/h9-10,20-23,27-29,31H,2-8,11-19,24-26,30H2,1H3,(H,42,45)/b10-9+.
What are the key properties of 4-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-[(E)-octadec-9-enyl]butanamide?
4-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-[(E)-octadec-9-enyl]butanamide has a molecular weight of 663.95 g/mol, XLogP of 8.99, 25 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-[(E)-octadec-9-enyl]butanamide is sourced from PubChem (CID 10394633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).