6-(3,5-dimethylphenyl)sulfanyl-1-[(3-methoxyphenyl)methyl]-5-propan-2-ylpyrimidine-2,4-dione

C23H26N2O3S — CID 15957710

IUPAC6-(3,5-dimethylphenyl)sulfanyl-1-[(3-methoxyphenyl)methyl]-5-propan-2-ylpyrimidine-2,4-dione
SMILESCOc1cccc(Cn2c(Sc3cc(C)cc(C)c3)c(C(C)C)c(=O)[nH]c2=O)c1
InChIInChI=1S/C23H26N2O3S/c1-14(2)20-21(26)24-23(27)25(13-17-7-6-8-18(12-17)28-5)22(20)29-19-10-15(3)9-16(4)11-19/h6-12,14H,13H2,1-5H3,(H,24,26,27)
InChIKeyZINGSCYLVUGQOY-UHFFFAOYSA-N
MW410.54 g/mol
LogP4.48
Rot. Bonds6

About 6-(3,5-dimethylphenyl)sulfanyl-1-[(3-methoxyphenyl)methyl]-5-propan-2-ylpyrimidine-2,4-dione

6-(3,5-dimethylphenyl)sulfanyl-1-[(3-methoxyphenyl)methyl]-5-propan-2-ylpyrimidine-2,4-dione (PubChem CID 15957710) has the molecular formula C23H26N2O3S and a molecular weight of 410.54 g/mol. Its IUPAC name is 6-(3,5-dimethylphenyl)sulfanyl-1-[(3-methoxyphenyl)methyl]-5-propan-2-ylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(3,5-dimethylphenyl)sulfanyl-1-[(3-methoxyphenyl)methyl]-5-propan-2-ylpyrimidine-2,4-dione
PubChem CID15957710
Molecular FormulaC23H26N2O3S
Molecular Weight410.54 g/mol
Exact Mass410.17
IUPAC Name6-(3,5-dimethylphenyl)sulfanyl-1-[(3-methoxyphenyl)methyl]-5-propan-2-ylpyrimidine-2,4-dione
SMILESCOc1cccc(Cn2c(Sc3cc(C)cc(C)c3)c(C(C)C)c(=O)[nH]c2=O)c1
InChIInChI=1S/C23H26N2O3S/c1-14(2)20-21(26)24-23(27)25(13-17-7-6-8-18(12-17)28-5)22(20)29-19-10-15(3)9-16(4)11-19/h6-12,14H,13H2,1-5H3,(H,24,26,27)
InChIKeyZINGSCYLVUGQOY-UHFFFAOYSA-N
XLogP4.48
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(3,5-dimethylphenyl)sulfanyl-1-[(3-methoxyphenyl)methyl]-5-propan-2-ylpyrimidine-2,4-dione?
The IUPAC name of 6-(3,5-dimethylphenyl)sulfanyl-1-[(3-methoxyphenyl)methyl]-5-propan-2-ylpyrimidine-2,4-dione (CID 15957710) is 6-(3,5-dimethylphenyl)sulfanyl-1-[(3-methoxyphenyl)methyl]-5-propan-2-ylpyrimidine-2,4-dione.
What is the SMILES notation for 6-(3,5-dimethylphenyl)sulfanyl-1-[(3-methoxyphenyl)methyl]-5-propan-2-ylpyrimidine-2,4-dione?
The canonical SMILES for 6-(3,5-dimethylphenyl)sulfanyl-1-[(3-methoxyphenyl)methyl]-5-propan-2-ylpyrimidine-2,4-dione is COc1cccc(Cn2c(Sc3cc(C)cc(C)c3)c(C(C)C)c(=O)[nH]c2=O)c1.
What is the InChIKey of 6-(3,5-dimethylphenyl)sulfanyl-1-[(3-methoxyphenyl)methyl]-5-propan-2-ylpyrimidine-2,4-dione?
The InChIKey is ZINGSCYLVUGQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3S/c1-14(2)20-21(26)24-23(27)25(13-17-7-6-8-18(12-17)28-5)22(20)29-19-10-15(3)9-16(4)11-19/h6-12,14H,13H2,1-5H3,(H,24,26,27).
What are the key properties of 6-(3,5-dimethylphenyl)sulfanyl-1-[(3-methoxyphenyl)methyl]-5-propan-2-ylpyrimidine-2,4-dione?
6-(3,5-dimethylphenyl)sulfanyl-1-[(3-methoxyphenyl)methyl]-5-propan-2-ylpyrimidine-2,4-dione has a molecular weight of 410.54 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-dimethylphenyl)sulfanyl-1-[(3-methoxyphenyl)methyl]-5-propan-2-ylpyrimidine-2,4-dione is sourced from PubChem (CID 15957710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).