4-[(3,4-dimethoxyphenyl)methyl]-2-[(4-iodophenyl)methylsulfanyl]-5-propan-2-yl-1H-pyrimidin-6-one

C23H25IN2O3S — CID 141462116

IUPAC4-[(3,4-dimethoxyphenyl)methyl]-2-[(4-iodophenyl)methylsulfanyl]-5-propan-2-yl-1H-pyrimidin-6-one
SMILESCOc1ccc(Cc2nc(SCc3ccc(I)cc3)[nH]c(=O)c2C(C)C)cc1OC
InChIInChI=1S/C23H25IN2O3S/c1-14(2)21-18(11-16-7-10-19(28-3)20(12-16)29-4)25-23(26-22(21)27)30-13-15-5-8-17(24)9-6-15/h5-10,12,14H,11,13H2,1-4H3,(H,25,26,27)
InChIKeyXPYSLWXLWFIXCX-UHFFFAOYSA-N
MW536.44 g/mol
LogP5.40
Rot. Bonds8

About 4-[(3,4-dimethoxyphenyl)methyl]-2-[(4-iodophenyl)methylsulfanyl]-5-propan-2-yl-1H-pyrimidin-6-one

4-[(3,4-dimethoxyphenyl)methyl]-2-[(4-iodophenyl)methylsulfanyl]-5-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 141462116) has the molecular formula C23H25IN2O3S and a molecular weight of 536.44 g/mol. Its IUPAC name is 4-[(3,4-dimethoxyphenyl)methyl]-2-[(4-iodophenyl)methylsulfanyl]-5-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(3,4-dimethoxyphenyl)methyl]-2-[(4-iodophenyl)methylsulfanyl]-5-propan-2-yl-1H-pyrimidin-6-one
PubChem CID141462116
Molecular FormulaC23H25IN2O3S
Molecular Weight536.44 g/mol
Exact Mass536.06
IUPAC Name4-[(3,4-dimethoxyphenyl)methyl]-2-[(4-iodophenyl)methylsulfanyl]-5-propan-2-yl-1H-pyrimidin-6-one
SMILESCOc1ccc(Cc2nc(SCc3ccc(I)cc3)[nH]c(=O)c2C(C)C)cc1OC
InChIInChI=1S/C23H25IN2O3S/c1-14(2)21-18(11-16-7-10-19(28-3)20(12-16)29-4)25-23(26-22(21)27)30-13-15-5-8-17(24)9-6-15/h5-10,12,14H,11,13H2,1-4H3,(H,25,26,27)
InChIKeyXPYSLWXLWFIXCX-UHFFFAOYSA-N
XLogP5.40
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.44
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-4-[(3,4-dimethoxyphenyl)methyl]-2-[(3,5-dimethoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 141462087
5-chloro-2-[(3-chlorophenyl)methylsulfanyl]-4-[(3,4-dimethoxyphenyl)methyl]-1H-pyrimidin-6-one
CID 141462070
4-[(3,4-dimethoxyphenyl)methyl]-5-methyl-2-methylsulfanyl-1H-pyrimidin-6-one
CID 135492439
4-[[4-[(3,4-dimethoxyphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzonitrile
CID 141462115
4-benzyl-2-(2,2-dimethoxyethylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one
CID 135461833
4-[(3,4-dimethoxyphenyl)methyl]-5-(dimethylamino)-2-[(2-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 141462072
4-[(3,4-dimethoxyphenyl)methyl]-2-[(3-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 141462139
2-[(4-fluorophenyl)methylsulfanyl]-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one
CID 705087
4-benzyl-2-(2,2-diethoxyethylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one
CID 135483794
5-bromo-2-cycloheptylsulfanyl-4-[(3,4-dimethoxyphenyl)methyl]-1H-pyrimidin-6-one
CID 141462090
4-[(3-bromophenyl)methyl]-5-ethyl-2-[(4-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135871381
6-(1-aminoethyl)-3-[(3,4-dimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one
CID 135697923

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dimethoxyphenyl)methyl]-2-[(4-iodophenyl)methylsulfanyl]-5-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(3,4-dimethoxyphenyl)methyl]-2-[(4-iodophenyl)methylsulfanyl]-5-propan-2-yl-1H-pyrimidin-6-one (CID 141462116) is 4-[(3,4-dimethoxyphenyl)methyl]-2-[(4-iodophenyl)methylsulfanyl]-5-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(3,4-dimethoxyphenyl)methyl]-2-[(4-iodophenyl)methylsulfanyl]-5-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(3,4-dimethoxyphenyl)methyl]-2-[(4-iodophenyl)methylsulfanyl]-5-propan-2-yl-1H-pyrimidin-6-one is COc1ccc(Cc2nc(SCc3ccc(I)cc3)[nH]c(=O)c2C(C)C)cc1OC.
What is the InChIKey of 4-[(3,4-dimethoxyphenyl)methyl]-2-[(4-iodophenyl)methylsulfanyl]-5-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is XPYSLWXLWFIXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25IN2O3S/c1-14(2)21-18(11-16-7-10-19(28-3)20(12-16)29-4)25-23(26-22(21)27)30-13-15-5-8-17(24)9-6-15/h5-10,12,14H,11,13H2,1-4H3,(H,25,26,27).
What are the key properties of 4-[(3,4-dimethoxyphenyl)methyl]-2-[(4-iodophenyl)methylsulfanyl]-5-propan-2-yl-1H-pyrimidin-6-one?
4-[(3,4-dimethoxyphenyl)methyl]-2-[(4-iodophenyl)methylsulfanyl]-5-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 536.44 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dimethoxyphenyl)methyl]-2-[(4-iodophenyl)methylsulfanyl]-5-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 141462116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).