2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-5-(pyrimidin-5-ylmethyl)-1H-pyrimidin-6-one

C23H25ClN4O2S — CID 10411777

IUPAC2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-5-(pyrimidin-5-ylmethyl)-1H-pyrimidin-6-one
SMILESO=C(CCCCCCCSc1ncc(Cc2cncnc2)c(=O)[nH]1)c1ccc(Cl)cc1
InChIInChI=1S/C23H25ClN4O2S/c24-20-9-7-18(8-10-20)21(29)6-4-2-1-3-5-11-31-23-27-15-19(22(30)28-23)12-17-13-25-16-26-14-17/h7-10,13-16H,1-6,11-12H2,(H,27,28,30)
InChIKeyZSDGQWZLHZOIFR-UHFFFAOYSA-N
MW457.00 g/mol
LogP5.12
Rot. Bonds12

About 2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-5-(pyrimidin-5-ylmethyl)-1H-pyrimidin-6-one

2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-5-(pyrimidin-5-ylmethyl)-1H-pyrimidin-6-one (PubChem CID 10411777) has the molecular formula C23H25ClN4O2S and a molecular weight of 457.00 g/mol. Its IUPAC name is 2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-5-(pyrimidin-5-ylmethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-5-(pyrimidin-5-ylmethyl)-1H-pyrimidin-6-one
PubChem CID10411777
Molecular FormulaC23H25ClN4O2S
Molecular Weight457.00 g/mol
Exact Mass456.14
IUPAC Name2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-5-(pyrimidin-5-ylmethyl)-1H-pyrimidin-6-one
SMILESO=C(CCCCCCCSc1ncc(Cc2cncnc2)c(=O)[nH]1)c1ccc(Cl)cc1
InChIInChI=1S/C23H25ClN4O2S/c24-20-9-7-18(8-10-20)21(29)6-4-2-1-3-5-11-31-23-27-15-19(22(30)28-23)12-17-13-25-16-26-14-17/h7-10,13-16H,1-6,11-12H2,(H,27,28,30)
InChIKeyZSDGQWZLHZOIFR-UHFFFAOYSA-N
XLogP5.12
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.00
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3-Chlorophenyl)(1-{[2-(methylthio)-5-pyrimidinyl]methyl}-3-piperidinyl)methanone
CID 16189805
2-[8-(4-Chloro-phenyl)-8-oxo-octylsulfanyl]-5-pyridin-3-ylmethyl-1H-pyrimidin-4-one
CID 18470089
2-[8-(4-Chloro-phenyl)-8-oxo-octylsulfanyl]-1-methyl-5-pyrimidin-5-ylmethyl-1H-pyrimidin-4-one
CID 18470117
2-[8-(4-Chloro-phenyl)-8-oxo-octylsulfanyl]-1-(3-phenyl-propyl)-5-pyrimidin-5-ylmethyl-1H-pyrimidin-4-one
CID 18470138
2-[8-(4-Chloro-phenyl)-8-oxo-octylsulfanyl]-1-phenethyl-5-pyrimidin-5-ylmethyl-1H-pyrimidin-4-one
CID 18470152
2-[8-(4-Chloro-phenyl)-8-oxo-octylsulfanyl]-5-pyrimidin-5-ylmethyl-1-thiophen-2-ylmethyl-1H-pyrimidin-4-one
CID 18470244
2-[9-(4-Chloro-phenyl)-9-oxo-nonylsulfanyl]-5-pyridin-3-ylmethyl-1H-pyrimidin-4-one
CID 18470258
2-[8-(4-Chloro-phenyl)-8-oxo-octylsulfanyl]-1-(2-methoxy-ethyl)-5-pyrimidin-5-ylmethyl-1H-pyrimidin-4-one
CID 18470368
2-[8-(4-Chloro-phenyl)-8-oxo-octylsulfanyl]-1-ethyl-5-pyrimidin-5-ylmethyl-1H-pyrimidin-4-one
CID 18470487
1-Benzyl-2-[8-(4-chloro-phenyl)-8-oxo-octylsulfanyl]-5-pyrimidin-5-ylmethyl-1H-pyrimidin-4-one
CID 18470498
2-Chloro-5-[2-(5-propylpyrimidin-2-yl)sulfanylacetyl]benzenesulfonamide
CID 59052999
5-[2-(5-Butylpyrimidin-2-yl)sulfanylacetyl]-2-chlorobenzenesulfonamide
CID 59053000

Frequently Asked Questions

What is the IUPAC name of 2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-5-(pyrimidin-5-ylmethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-5-(pyrimidin-5-ylmethyl)-1H-pyrimidin-6-one (CID 10411777) is 2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-5-(pyrimidin-5-ylmethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-5-(pyrimidin-5-ylmethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-5-(pyrimidin-5-ylmethyl)-1H-pyrimidin-6-one is O=C(CCCCCCCSc1ncc(Cc2cncnc2)c(=O)[nH]1)c1ccc(Cl)cc1.
What is the InChIKey of 2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-5-(pyrimidin-5-ylmethyl)-1H-pyrimidin-6-one?
The InChIKey is ZSDGQWZLHZOIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O2S/c24-20-9-7-18(8-10-20)21(29)6-4-2-1-3-5-11-31-23-27-15-19(22(30)28-23)12-17-13-25-16-26-14-17/h7-10,13-16H,1-6,11-12H2,(H,27,28,30).
What are the key properties of 2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-5-(pyrimidin-5-ylmethyl)-1H-pyrimidin-6-one?
2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-5-(pyrimidin-5-ylmethyl)-1H-pyrimidin-6-one has a molecular weight of 457.00 g/mol, XLogP of 5.12, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-5-(pyrimidin-5-ylmethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 10411777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).