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

C24H28N2O4S — CID 15957737

IUPAC1-[(3,5-dimethoxyphenyl)methyl]-6-(3,5-dimethylphenyl)sulfanyl-5-propan-2-ylpyrimidine-2,4-dione
SMILESCOc1cc(Cn2c(Sc3cc(C)cc(C)c3)c(C(C)C)c(=O)[nH]c2=O)cc(OC)c1
InChIInChI=1S/C24H28N2O4S/c1-14(2)21-22(27)25-24(28)26(13-17-10-18(29-5)12-19(11-17)30-6)23(21)31-20-8-15(3)7-16(4)9-20/h7-12,14H,13H2,1-6H3,(H,25,27,28)
InChIKeyJZYYIJFYNWZVBB-UHFFFAOYSA-N
MW440.57 g/mol
LogP4.49
Rot. Bonds7

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

1-[(3,5-dimethoxyphenyl)methyl]-6-(3,5-dimethylphenyl)sulfanyl-5-propan-2-ylpyrimidine-2,4-dione (PubChem CID 15957737) has the molecular formula C24H28N2O4S and a molecular weight of 440.57 g/mol. Its IUPAC name is 1-[(3,5-dimethoxyphenyl)methyl]-6-(3,5-dimethylphenyl)sulfanyl-5-propan-2-ylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(3,5-dimethoxyphenyl)methyl]-6-(3,5-dimethylphenyl)sulfanyl-5-propan-2-ylpyrimidine-2,4-dione
PubChem CID15957737
Molecular FormulaC24H28N2O4S
Molecular Weight440.57 g/mol
Exact Mass440.18
IUPAC Name1-[(3,5-dimethoxyphenyl)methyl]-6-(3,5-dimethylphenyl)sulfanyl-5-propan-2-ylpyrimidine-2,4-dione
SMILESCOc1cc(Cn2c(Sc3cc(C)cc(C)c3)c(C(C)C)c(=O)[nH]c2=O)cc(OC)c1
InChIInChI=1S/C24H28N2O4S/c1-14(2)21-22(27)25-24(28)26(13-17-10-18(29-5)12-19(11-17)30-6)23(21)31-20-8-15(3)7-16(4)9-20/h7-12,14H,13H2,1-6H3,(H,25,27,28)
InChIKeyJZYYIJFYNWZVBB-UHFFFAOYSA-N
XLogP4.49
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethoxyphenyl)methyl]-6-(3,5-dimethylphenyl)sulfanyl-5-propan-2-ylpyrimidine-2,4-dione?
The IUPAC name of 1-[(3,5-dimethoxyphenyl)methyl]-6-(3,5-dimethylphenyl)sulfanyl-5-propan-2-ylpyrimidine-2,4-dione (CID 15957737) is 1-[(3,5-dimethoxyphenyl)methyl]-6-(3,5-dimethylphenyl)sulfanyl-5-propan-2-ylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(3,5-dimethoxyphenyl)methyl]-6-(3,5-dimethylphenyl)sulfanyl-5-propan-2-ylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(3,5-dimethoxyphenyl)methyl]-6-(3,5-dimethylphenyl)sulfanyl-5-propan-2-ylpyrimidine-2,4-dione is COc1cc(Cn2c(Sc3cc(C)cc(C)c3)c(C(C)C)c(=O)[nH]c2=O)cc(OC)c1.
What is the InChIKey of 1-[(3,5-dimethoxyphenyl)methyl]-6-(3,5-dimethylphenyl)sulfanyl-5-propan-2-ylpyrimidine-2,4-dione?
The InChIKey is JZYYIJFYNWZVBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4S/c1-14(2)21-22(27)25-24(28)26(13-17-10-18(29-5)12-19(11-17)30-6)23(21)31-20-8-15(3)7-16(4)9-20/h7-12,14H,13H2,1-6H3,(H,25,27,28).
What are the key properties of 1-[(3,5-dimethoxyphenyl)methyl]-6-(3,5-dimethylphenyl)sulfanyl-5-propan-2-ylpyrimidine-2,4-dione?
1-[(3,5-dimethoxyphenyl)methyl]-6-(3,5-dimethylphenyl)sulfanyl-5-propan-2-ylpyrimidine-2,4-dione has a molecular weight of 440.57 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethoxyphenyl)methyl]-6-(3,5-dimethylphenyl)sulfanyl-5-propan-2-ylpyrimidine-2,4-dione is sourced from PubChem (CID 15957737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).