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

C30H40FN5O2S — CID 18470395

IUPACN-decyl-4-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]butanamide
SMILESCCCCCCCCCCNC(=O)CCCn1cc(Cc2cncnc2)c(=O)nc1SCc1ccc(F)cc1
InChIInChI=1S/C30H40FN5O2S/c1-2-3-4-5-6-7-8-9-16-34-28(37)11-10-17-36-21-26(18-25-19-32-23-33-20-25)29(38)35-30(36)39-22-24-12-14-27(31)15-13-24/h12-15,19-21,23H,2-11,16-18,22H2,1H3,(H,34,37)
InChIKeyLQSMOUKZKROBQM-UHFFFAOYSA-N
MW553.75 g/mol
LogP6.09
Rot. Bonds18

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

N-decyl-4-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]butanamide (PubChem CID 18470395) has the molecular formula C30H40FN5O2S and a molecular weight of 553.75 g/mol. Its IUPAC name is N-decyl-4-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]butanamide.

Molecular Properties

Compound NameN-decyl-4-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]butanamide
PubChem CID18470395
Molecular FormulaC30H40FN5O2S
Molecular Weight553.75 g/mol
Exact Mass553.29
IUPAC NameN-decyl-4-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]butanamide
SMILESCCCCCCCCCCNC(=O)CCCn1cc(Cc2cncnc2)c(=O)nc1SCc1ccc(F)cc1
InChIInChI=1S/C30H40FN5O2S/c1-2-3-4-5-6-7-8-9-16-34-28(37)11-10-17-36-21-26(18-25-19-32-23-33-20-25)29(38)35-30(36)39-22-24-12-14-27(31)15-13-24/h12-15,19-21,23H,2-11,16-18,22H2,1H3,(H,34,37)
InChIKeyLQSMOUKZKROBQM-UHFFFAOYSA-N
XLogP6.09
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.75
LogP ≤ 56.09
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 N-decyl-4-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]butanamide?
The IUPAC name of N-decyl-4-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]butanamide (CID 18470395) is N-decyl-4-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]butanamide.
What is the SMILES notation for N-decyl-4-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]butanamide?
The canonical SMILES for N-decyl-4-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]butanamide is CCCCCCCCCCNC(=O)CCCn1cc(Cc2cncnc2)c(=O)nc1SCc1ccc(F)cc1.
What is the InChIKey of N-decyl-4-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]butanamide?
The InChIKey is LQSMOUKZKROBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40FN5O2S/c1-2-3-4-5-6-7-8-9-16-34-28(37)11-10-17-36-21-26(18-25-19-32-23-33-20-25)29(38)35-30(36)39-22-24-12-14-27(31)15-13-24/h12-15,19-21,23H,2-11,16-18,22H2,1H3,(H,34,37).
What are the key properties of N-decyl-4-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]butanamide?
N-decyl-4-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]butanamide has a molecular weight of 553.75 g/mol, XLogP of 6.09, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-decyl-4-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]butanamide is sourced from PubChem (CID 18470395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).