4-[[4-[(3,4-dimethoxyphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzonitrile

C21H19N3O3S — CID 141462115

IUPAC4-[[4-[(3,4-dimethoxyphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzonitrile
SMILESCOc1ccc(Cc2cc(=O)[nH]c(SCc3ccc(C#N)cc3)n2)cc1OC
InChIInChI=1S/C21H19N3O3S/c1-26-18-8-7-16(10-19(18)27-2)9-17-11-20(25)24-21(23-17)28-13-15-5-3-14(12-22)4-6-15/h3-8,10-11H,9,13H2,1-2H3,(H,23,24,25)
InChIKeyPABIAMBQIDPCGA-UHFFFAOYSA-N
MW393.47 g/mol
LogP3.54
Rot. Bonds7

About 4-[[4-[(3,4-dimethoxyphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzonitrile

4-[[4-[(3,4-dimethoxyphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzonitrile (PubChem CID 141462115) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is 4-[[4-[(3,4-dimethoxyphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[(3,4-dimethoxyphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzonitrile
PubChem CID141462115
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC Name4-[[4-[(3,4-dimethoxyphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzonitrile
SMILESCOc1ccc(Cc2cc(=O)[nH]c(SCc3ccc(C#N)cc3)n2)cc1OC
InChIInChI=1S/C21H19N3O3S/c1-26-18-8-7-16(10-19(18)27-2)9-17-11-20(25)24-21(23-17)28-13-15-5-3-14(12-22)4-6-15/h3-8,10-11H,9,13H2,1-2H3,(H,23,24,25)
InChIKeyPABIAMBQIDPCGA-UHFFFAOYSA-N
XLogP3.54
TPSA88.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(3,4-dimethoxyphenyl)methyl]-2-[(3-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 141462139
4-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzonitrile
CID 136685690
4-[(3,4-dimethoxyphenyl)methyl]-2-[(4-iodophenyl)methylsulfanyl]-5-propan-2-yl-1H-pyrimidin-6-one
CID 141462116
5-chloro-4-[(3,4-dimethoxyphenyl)methyl]-2-[(3,5-dimethoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 141462087
2-benzylsulfanyl-4-(methoxymethyl)-1H-pyrimidin-6-one
CID 136684265
4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzonitrile
CID 39158882
5-chloro-2-[(3-chlorophenyl)methylsulfanyl]-4-[(3,4-dimethoxyphenyl)methyl]-1H-pyrimidin-6-one
CID 141462070
2-[(4-fluorophenyl)methylsulfanyl]-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
CID 136686222
2-[(4-nitrophenyl)methylsulfanyl]-4-(propan-2-yloxymethyl)-1H-pyrimidin-6-one
CID 136687172
4-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 136685789
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135794521
methyl 4-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate
CID 136686337

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(3,4-dimethoxyphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzonitrile?
The IUPAC name of 4-[[4-[(3,4-dimethoxyphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzonitrile (CID 141462115) is 4-[[4-[(3,4-dimethoxyphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-[[4-[(3,4-dimethoxyphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 4-[[4-[(3,4-dimethoxyphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzonitrile is COc1ccc(Cc2cc(=O)[nH]c(SCc3ccc(C#N)cc3)n2)cc1OC.
What is the InChIKey of 4-[[4-[(3,4-dimethoxyphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzonitrile?
The InChIKey is PABIAMBQIDPCGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S/c1-26-18-8-7-16(10-19(18)27-2)9-17-11-20(25)24-21(23-17)28-13-15-5-3-14(12-22)4-6-15/h3-8,10-11H,9,13H2,1-2H3,(H,23,24,25).
What are the key properties of 4-[[4-[(3,4-dimethoxyphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzonitrile?
4-[[4-[(3,4-dimethoxyphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzonitrile has a molecular weight of 393.47 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(3,4-dimethoxyphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 141462115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).