5-[(7R)-7-(2,4-dimethoxyphenyl)-2-methylsulfanyl-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione

C20H22N6O5S — CID 136902178

IUPAC5-[(7R)-7-(2,4-dimethoxyphenyl)-2-methylsulfanyl-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
SMILESCOc1ccc([C@H]2CC(c3c(O)n(C)c(=O)n(C)c3=O)=Nc3nc(SC)nn32)c(OC)c1
InChIInChI=1S/C20H22N6O5S/c1-24-16(27)15(17(28)25(2)20(24)29)12-9-13(26-18(21-12)22-19(23-26)32-5)11-7-6-10(30-3)8-14(11)31-4/h6-8,13,27H,9H2,1-5H3/t13-/m1/s1
InChIKeyMSRBMZDFUYWFOO-CYBMUJFWSA-N
MW458.50 g/mol
LogP1.23
Rot. Bonds5

About 5-[(7R)-7-(2,4-dimethoxyphenyl)-2-methylsulfanyl-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione

5-[(7R)-7-(2,4-dimethoxyphenyl)-2-methylsulfanyl-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 136902178) has the molecular formula C20H22N6O5S and a molecular weight of 458.50 g/mol. Its IUPAC name is 5-[(7R)-7-(2,4-dimethoxyphenyl)-2-methylsulfanyl-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(7R)-7-(2,4-dimethoxyphenyl)-2-methylsulfanyl-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
PubChem CID136902178
Molecular FormulaC20H22N6O5S
Molecular Weight458.50 g/mol
Exact Mass458.14
IUPAC Name5-[(7R)-7-(2,4-dimethoxyphenyl)-2-methylsulfanyl-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
SMILESCOc1ccc([C@H]2CC(c3c(O)n(C)c(=O)n(C)c3=O)=Nc3nc(SC)nn32)c(OC)c1
InChIInChI=1S/C20H22N6O5S/c1-24-16(27)15(17(28)25(2)20(24)29)12-9-13(26-18(21-12)22-19(23-26)32-5)11-7-6-10(30-3)8-14(11)31-4/h6-8,13,27H,9H2,1-5H3/t13-/m1/s1
InChIKeyMSRBMZDFUYWFOO-CYBMUJFWSA-N
XLogP1.23
TPSA125.76 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.50
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 5-[(7R)-7-(2,4-dimethoxyphenyl)-2-methylsulfanyl-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione with MolForge

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Related Compounds

6-hydroxy-5-[(3S)-3-(4-methoxyphenyl)-2-methyl-3,4-dihydropyrazol-5-yl]-1,3-dimethylpyrimidine-2,4-dione
CID 136917266
5-[(3R)-2-acetyl-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one
CID 136830612
6-hydroxy-5-[(2R)-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1,3-dimethylpyrimidine-2,4-dione
CID 136749526
6-hydroxy-5-[(2S)-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1,3-dimethylpyrimidine-2,4-dione
CID 136836350
5-[(3S)-2-acetyl-3-(4-hydroxy-3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
CID 136830407
7-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-2,5-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrimidine
CID 17067733
6-hydroxy-5-[(5R)-5-(2-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1,3-dimethylpyrimidine-2,4-dione
CID 136804405
5-[3-(2,4-dimethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one
CID 135896720
5-[(2R)-2-(3,4-dimethoxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
CID 136762105
(2S,5R)-2-(2,4-dimethoxyphenyl)-5-hydroxy-1,5-dimethylpiperidin-4-one
CID 3050452
6-[2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione
CID 42941421
5-[(3R)-2-acetyl-3-(2-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
CID 136830684

Frequently Asked Questions

What is the IUPAC name of 5-[(7R)-7-(2,4-dimethoxyphenyl)-2-methylsulfanyl-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 5-[(7R)-7-(2,4-dimethoxyphenyl)-2-methylsulfanyl-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione (CID 136902178) is 5-[(7R)-7-(2,4-dimethoxyphenyl)-2-methylsulfanyl-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 5-[(7R)-7-(2,4-dimethoxyphenyl)-2-methylsulfanyl-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 5-[(7R)-7-(2,4-dimethoxyphenyl)-2-methylsulfanyl-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione is COc1ccc([C@H]2CC(c3c(O)n(C)c(=O)n(C)c3=O)=Nc3nc(SC)nn32)c(OC)c1.
What is the InChIKey of 5-[(7R)-7-(2,4-dimethoxyphenyl)-2-methylsulfanyl-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is MSRBMZDFUYWFOO-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H22N6O5S/c1-24-16(27)15(17(28)25(2)20(24)29)12-9-13(26-18(21-12)22-19(23-26)32-5)11-7-6-10(30-3)8-14(11)31-4/h6-8,13,27H,9H2,1-5H3/t13-/m1/s1.
What are the key properties of 5-[(7R)-7-(2,4-dimethoxyphenyl)-2-methylsulfanyl-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione?
5-[(7R)-7-(2,4-dimethoxyphenyl)-2-methylsulfanyl-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 458.50 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(7R)-7-(2,4-dimethoxyphenyl)-2-methylsulfanyl-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 136902178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).