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

C30H40FN5O2S — CID 18470090

IUPACN-dodecyl-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]acetamide
SMILESCCCCCCCCCCCCNC(=O)Cn1cc(Cc2cncnc2)c(=O)nc1SCc1ccc(F)cc1
InChIInChI=1S/C30H40FN5O2S/c1-2-3-4-5-6-7-8-9-10-11-16-34-28(37)21-36-20-26(17-25-18-32-23-33-19-25)29(38)35-30(36)39-22-24-12-14-27(31)15-13-24/h12-15,18-20,23H,2-11,16-17,21-22H2,1H3,(H,34,37)
InChIKeyPPHZFLKGDQKJKH-UHFFFAOYSA-N
MW553.75 g/mol
LogP6.09
Rot. Bonds18

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

N-dodecyl-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]acetamide (PubChem CID 18470090) has the molecular formula C30H40FN5O2S and a molecular weight of 553.75 g/mol. Its IUPAC name is N-dodecyl-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]acetamide.

Molecular Properties

Compound NameN-dodecyl-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]acetamide
PubChem CID18470090
Molecular FormulaC30H40FN5O2S
Molecular Weight553.75 g/mol
Exact Mass553.29
IUPAC NameN-dodecyl-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]acetamide
SMILESCCCCCCCCCCCCNC(=O)Cn1cc(Cc2cncnc2)c(=O)nc1SCc1ccc(F)cc1
InChIInChI=1S/C30H40FN5O2S/c1-2-3-4-5-6-7-8-9-10-11-16-34-28(37)21-36-20-26(17-25-18-32-23-33-19-25)29(38)35-30(36)39-22-24-12-14-27(31)15-13-24/h12-15,18-20,23H,2-11,16-17,21-22H2,1H3,(H,34,37)
InChIKeyPPHZFLKGDQKJKH-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-dodecyl-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]acetamide?
The IUPAC name of N-dodecyl-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]acetamide (CID 18470090) is N-dodecyl-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]acetamide.
What is the SMILES notation for N-dodecyl-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]acetamide?
The canonical SMILES for N-dodecyl-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]acetamide is CCCCCCCCCCCCNC(=O)Cn1cc(Cc2cncnc2)c(=O)nc1SCc1ccc(F)cc1.
What is the InChIKey of N-dodecyl-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]acetamide?
The InChIKey is PPHZFLKGDQKJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40FN5O2S/c1-2-3-4-5-6-7-8-9-10-11-16-34-28(37)21-36-20-26(17-25-18-32-23-33-19-25)29(38)35-30(36)39-22-24-12-14-27(31)15-13-24/h12-15,18-20,23H,2-11,16-17,21-22H2,1H3,(H,34,37).
What are the key properties of N-dodecyl-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]acetamide?
N-dodecyl-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]acetamide 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-dodecyl-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]acetamide is sourced from PubChem (CID 18470090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).