4-benzyl-5-iodo-2-[(3-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one

C19H17IN2O2S — CID 135924215

IUPAC4-benzyl-5-iodo-2-[(3-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one
SMILESCOc1cccc(CSc2nc(Cc3ccccc3)c(I)c(=O)[nH]2)c1
InChIInChI=1S/C19H17IN2O2S/c1-24-15-9-5-8-14(10-15)12-25-19-21-16(17(20)18(23)22-19)11-13-6-3-2-4-7-13/h2-10H,11-12H2,1H3,(H,21,22,23)
InChIKeyYWJLBZRDNNTTGH-UHFFFAOYSA-N
MW464.33 g/mol
LogP4.27
Rot. Bonds6

About 4-benzyl-5-iodo-2-[(3-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one

4-benzyl-5-iodo-2-[(3-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 135924215) has the molecular formula C19H17IN2O2S and a molecular weight of 464.33 g/mol. Its IUPAC name is 4-benzyl-5-iodo-2-[(3-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-benzyl-5-iodo-2-[(3-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one
PubChem CID135924215
Molecular FormulaC19H17IN2O2S
Molecular Weight464.33 g/mol
Exact Mass464.01
IUPAC Name4-benzyl-5-iodo-2-[(3-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one
SMILESCOc1cccc(CSc2nc(Cc3ccccc3)c(I)c(=O)[nH]2)c1
InChIInChI=1S/C19H17IN2O2S/c1-24-15-9-5-8-14(10-15)12-25-19-21-16(17(20)18(23)22-19)11-13-6-3-2-4-7-13/h2-10H,11-12H2,1H3,(H,21,22,23)
InChIKeyYWJLBZRDNNTTGH-UHFFFAOYSA-N
XLogP4.27
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.33
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-5-iodo-2-[(3-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-benzyl-5-iodo-2-[(3-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one (CID 135924215) is 4-benzyl-5-iodo-2-[(3-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-benzyl-5-iodo-2-[(3-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-benzyl-5-iodo-2-[(3-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one is COc1cccc(CSc2nc(Cc3ccccc3)c(I)c(=O)[nH]2)c1.
What is the InChIKey of 4-benzyl-5-iodo-2-[(3-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The InChIKey is YWJLBZRDNNTTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17IN2O2S/c1-24-15-9-5-8-14(10-15)12-25-19-21-16(17(20)18(23)22-19)11-13-6-3-2-4-7-13/h2-10H,11-12H2,1H3,(H,21,22,23).
What are the key properties of 4-benzyl-5-iodo-2-[(3-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one?
4-benzyl-5-iodo-2-[(3-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 464.33 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-5-iodo-2-[(3-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135924215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).