2-[(4-fluorophenyl)methylsulfanyl]-5-(pyrimidin-5-ylmethyl)-1-undecylpyrimidin-4-one

C27H35FN4OS — CID 18470168

IUPAC2-[(4-fluorophenyl)methylsulfanyl]-5-(pyrimidin-5-ylmethyl)-1-undecylpyrimidin-4-one
SMILESCCCCCCCCCCCn1cc(Cc2cncnc2)c(=O)nc1SCc1ccc(F)cc1
InChIInChI=1S/C27H35FN4OS/c1-2-3-4-5-6-7-8-9-10-15-32-19-24(16-23-17-29-21-30-18-23)26(33)31-27(32)34-20-22-11-13-25(28)14-12-22/h11-14,17-19,21H,2-10,15-16,20H2,1H3
InChIKeyPIDQUGWLJLCCGV-UHFFFAOYSA-N
MW482.67 g/mol
LogP6.59
Rot. Bonds15

About 2-[(4-fluorophenyl)methylsulfanyl]-5-(pyrimidin-5-ylmethyl)-1-undecylpyrimidin-4-one

2-[(4-fluorophenyl)methylsulfanyl]-5-(pyrimidin-5-ylmethyl)-1-undecylpyrimidin-4-one (PubChem CID 18470168) has the molecular formula C27H35FN4OS and a molecular weight of 482.67 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylsulfanyl]-5-(pyrimidin-5-ylmethyl)-1-undecylpyrimidin-4-one.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylsulfanyl]-5-(pyrimidin-5-ylmethyl)-1-undecylpyrimidin-4-one
PubChem CID18470168
Molecular FormulaC27H35FN4OS
Molecular Weight482.67 g/mol
Exact Mass482.25
IUPAC Name2-[(4-fluorophenyl)methylsulfanyl]-5-(pyrimidin-5-ylmethyl)-1-undecylpyrimidin-4-one
SMILESCCCCCCCCCCCn1cc(Cc2cncnc2)c(=O)nc1SCc1ccc(F)cc1
InChIInChI=1S/C27H35FN4OS/c1-2-3-4-5-6-7-8-9-10-15-32-19-24(16-23-17-29-21-30-18-23)26(33)31-27(32)34-20-22-11-13-25(28)14-12-22/h11-14,17-19,21H,2-10,15-16,20H2,1H3
InChIKeyPIDQUGWLJLCCGV-UHFFFAOYSA-N
XLogP6.59
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.67
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-[(Z)-octadec-9-enyl]butanamide
CID 9917750
4-[2-(4-Fluoro-benzylsulfanyl)-4-oxo-5-pyrimidin-5-ylmethyl-4H-pyrimidin-1-yl]-N-((E)-octadec-9-enyl)-butyramide
CID 10394633
N-Dodecyl-2-[2-(4-fluoro-benzylsulfanyl)-4-oxo-5-pyrimidin-5-ylmethyl-4H-pyrimidin-1-yl]-acetamide
CID 18470090
N-Decyl-4-[2-(4-fluoro-benzylsulfanyl)-4-oxo-5-pyrimidin-5-ylmethyl-4H-pyrimidin-1-yl]-butyramide
CID 18470395
N-Dodecyl-2-[2-(4-fluoro-benzylsulfanyl)-4-oxo-5-pyrimidin-5-ylmethyl-4H-pyrimidin-1-yl]-N-methyl-acetamide
CID 18470455
4-[2-(4-Fluoro-benzylsulfanyl)-4-oxo-5-pyrimidin-5-ylmethyl-4H-pyrimidin-1-yl]-N-octyl-butyramide
CID 18470590
N-Dodecyl-2-[2-(4-fluoro-benzylsulfanyl)-5-(2-methoxy-pyrimidin-5-ylmethyl)-4-oxo-4H-pyrimidin-1-yl]-N-methyl-acetamide
CID 18540820
2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(2-methoxypyrimidin-5-yl)methyl]-4-oxopyrimidin-1-yl]-N-[[4-(4-fluorophenyl)phenyl]methyl]-N-methylacetamide
CID 21936282
2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-[(Z)-octadec-9-enyl]acetamide
CID 59900388
2-(4-Fluoro-benzylsulfanyl)-5-pyrimidin-5-ylmethyl-1H-pyrimidin-4-one
CID 9840384
4-[2-(4-Fluoro-benzylsulfanyl)-4-oxo-5-pyrimidin-5-ylmethyl-4H-pyrimidin-1-yl]-N-heptyl-butyramide
CID 12051594
2-[5-[(2-ethoxypyrimidin-5-yl)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]-N-methyl-N-octylacetamide
CID 17899988

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-5-(pyrimidin-5-ylmethyl)-1-undecylpyrimidin-4-one?
The IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-5-(pyrimidin-5-ylmethyl)-1-undecylpyrimidin-4-one (CID 18470168) is 2-[(4-fluorophenyl)methylsulfanyl]-5-(pyrimidin-5-ylmethyl)-1-undecylpyrimidin-4-one.
What is the SMILES notation for 2-[(4-fluorophenyl)methylsulfanyl]-5-(pyrimidin-5-ylmethyl)-1-undecylpyrimidin-4-one?
The canonical SMILES for 2-[(4-fluorophenyl)methylsulfanyl]-5-(pyrimidin-5-ylmethyl)-1-undecylpyrimidin-4-one is CCCCCCCCCCCn1cc(Cc2cncnc2)c(=O)nc1SCc1ccc(F)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)methylsulfanyl]-5-(pyrimidin-5-ylmethyl)-1-undecylpyrimidin-4-one?
The InChIKey is PIDQUGWLJLCCGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN4OS/c1-2-3-4-5-6-7-8-9-10-15-32-19-24(16-23-17-29-21-30-18-23)26(33)31-27(32)34-20-22-11-13-25(28)14-12-22/h11-14,17-19,21H,2-10,15-16,20H2,1H3.
What are the key properties of 2-[(4-fluorophenyl)methylsulfanyl]-5-(pyrimidin-5-ylmethyl)-1-undecylpyrimidin-4-one?
2-[(4-fluorophenyl)methylsulfanyl]-5-(pyrimidin-5-ylmethyl)-1-undecylpyrimidin-4-one has a molecular weight of 482.67 g/mol, XLogP of 6.59, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylsulfanyl]-5-(pyrimidin-5-ylmethyl)-1-undecylpyrimidin-4-one is sourced from PubChem (CID 18470168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).