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

C30H31ClN4O2S — CID 18470498

IUPAC1-benzyl-2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one
SMILESO=C(CCCCCCCSc1nc(=O)c(Cc2cncnc2)cn1Cc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C30H31ClN4O2S/c31-27-14-12-25(13-15-27)28(36)11-7-2-1-3-8-16-38-30-34-29(37)26(17-24-18-32-22-33-19-24)21-35(30)20-23-9-5-4-6-10-23/h4-6,9-10,12-15,18-19,21-22H,1-3,7-8,11,16-17,20H2
InChIKeyVZQWHXWLGRYFBG-UHFFFAOYSA-N
MW547.12 g/mol
LogP6.64
Rot. Bonds14

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

1-benzyl-2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one (PubChem CID 18470498) has the molecular formula C30H31ClN4O2S and a molecular weight of 547.12 g/mol. Its IUPAC name is 1-benzyl-2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one.

Molecular Properties

Compound Name1-benzyl-2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one
PubChem CID18470498
Molecular FormulaC30H31ClN4O2S
Molecular Weight547.12 g/mol
Exact Mass546.19
IUPAC Name1-benzyl-2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one
SMILESO=C(CCCCCCCSc1nc(=O)c(Cc2cncnc2)cn1Cc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C30H31ClN4O2S/c31-27-14-12-25(13-15-27)28(36)11-7-2-1-3-8-16-38-30-34-29(37)26(17-24-18-32-22-33-19-24)21-35(30)20-23-9-5-4-6-10-23/h4-6,9-10,12-15,18-19,21-22H,1-3,7-8,11,16-17,20H2
InChIKeyVZQWHXWLGRYFBG-UHFFFAOYSA-N
XLogP6.64
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.12
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(4-chlorophenyl)phenyl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(2-methoxypyrimidin-5-yl)methyl]-4-oxopyrimidin-1-yl]-N-methylacetamide
CID 11764593
N-[[4-(4-chlorophenyl)phenyl]methyl]-2-[5-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]-N-methylacetamide
CID 21936243
N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(dimethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(2-methoxypyrimidin-5-yl)methyl]-4-oxopyrimidin-1-yl]acetamide
CID 21936398
(3-Chlorophenyl)(1-{[2-(methylthio)-5-pyrimidinyl]methyl}-3-piperidinyl)methanone
CID 16189805
2-[8-(4-Chloro-phenyl)-8-oxo-octylsulfanyl]-5-pyrimidin-5-ylmethyl-1H-pyrimidin-4-one
CID 10411777
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-(4-Fluoro-benzylsulfanyl)-1-phenethyl-5-pyrimidin-5-ylmethyl-1H-pyrimidin-4-one
CID 18470169
2-[8-(4-Chloro-phenyl)-8-oxo-octylsulfanyl]-5-pyrimidin-5-ylmethyl-1-thiophen-2-ylmethyl-1H-pyrimidin-4-one
CID 18470244
2-Benzylsulfanyl-1-phenethyl-5-pyrimidin-5-ylmethyl-1H-pyrimidin-4-one
CID 18470253

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one?
The IUPAC name of 1-benzyl-2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one (CID 18470498) is 1-benzyl-2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one.
What is the SMILES notation for 1-benzyl-2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one?
The canonical SMILES for 1-benzyl-2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one is O=C(CCCCCCCSc1nc(=O)c(Cc2cncnc2)cn1Cc1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of 1-benzyl-2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one?
The InChIKey is VZQWHXWLGRYFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN4O2S/c31-27-14-12-25(13-15-27)28(36)11-7-2-1-3-8-16-38-30-34-29(37)26(17-24-18-32-22-33-19-24)21-35(30)20-23-9-5-4-6-10-23/h4-6,9-10,12-15,18-19,21-22H,1-3,7-8,11,16-17,20H2.
What are the key properties of 1-benzyl-2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one?
1-benzyl-2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one has a molecular weight of 547.12 g/mol, XLogP of 6.64, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one is sourced from PubChem (CID 18470498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).