1-(4-methylsulfinylphenyl)-3-(2-pyridin-2-ylethyl)pyrido[2,3-d]pyrimidine-2,4-dione

C21H18N4O3S — CID 67862821

IUPAC1-(4-methylsulfinylphenyl)-3-(2-pyridin-2-ylethyl)pyrido[2,3-d]pyrimidine-2,4-dione
SMILESCS(=O)c1ccc(-n2c(=O)n(CCc3ccccn3)c(=O)c3cccnc32)cc1
InChIInChI=1S/C21H18N4O3S/c1-29(28)17-9-7-16(8-10-17)25-19-18(6-4-13-23-19)20(26)24(21(25)27)14-11-15-5-2-3-12-22-15/h2-10,12-13H,11,14H2,1H3
InChIKeyPLGXTDULDFMQNA-UHFFFAOYSA-N
MW406.47 g/mol
LogP1.92
Rot. Bonds5

About 1-(4-methylsulfinylphenyl)-3-(2-pyridin-2-ylethyl)pyrido[2,3-d]pyrimidine-2,4-dione

1-(4-methylsulfinylphenyl)-3-(2-pyridin-2-ylethyl)pyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 67862821) has the molecular formula C21H18N4O3S and a molecular weight of 406.47 g/mol. Its IUPAC name is 1-(4-methylsulfinylphenyl)-3-(2-pyridin-2-ylethyl)pyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(4-methylsulfinylphenyl)-3-(2-pyridin-2-ylethyl)pyrido[2,3-d]pyrimidine-2,4-dione
PubChem CID67862821
Molecular FormulaC21H18N4O3S
Molecular Weight406.47 g/mol
Exact Mass406.11
IUPAC Name1-(4-methylsulfinylphenyl)-3-(2-pyridin-2-ylethyl)pyrido[2,3-d]pyrimidine-2,4-dione
SMILESCS(=O)c1ccc(-n2c(=O)n(CCc3ccccn3)c(=O)c3cccnc32)cc1
InChIInChI=1S/C21H18N4O3S/c1-29(28)17-9-7-16(8-10-17)25-19-18(6-4-13-23-19)20(26)24(21(25)27)14-11-15-5-2-3-12-22-15/h2-10,12-13H,11,14H2,1H3
InChIKeyPLGXTDULDFMQNA-UHFFFAOYSA-N
XLogP1.92
TPSA86.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfinylphenyl)-3-(2-pyridin-2-ylethyl)pyrido[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 1-(4-methylsulfinylphenyl)-3-(2-pyridin-2-ylethyl)pyrido[2,3-d]pyrimidine-2,4-dione (CID 67862821) is 1-(4-methylsulfinylphenyl)-3-(2-pyridin-2-ylethyl)pyrido[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-(4-methylsulfinylphenyl)-3-(2-pyridin-2-ylethyl)pyrido[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-(4-methylsulfinylphenyl)-3-(2-pyridin-2-ylethyl)pyrido[2,3-d]pyrimidine-2,4-dione is CS(=O)c1ccc(-n2c(=O)n(CCc3ccccn3)c(=O)c3cccnc32)cc1.
What is the InChIKey of 1-(4-methylsulfinylphenyl)-3-(2-pyridin-2-ylethyl)pyrido[2,3-d]pyrimidine-2,4-dione?
The InChIKey is PLGXTDULDFMQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3S/c1-29(28)17-9-7-16(8-10-17)25-19-18(6-4-13-23-19)20(26)24(21(25)27)14-11-15-5-2-3-12-22-15/h2-10,12-13H,11,14H2,1H3.
What are the key properties of 1-(4-methylsulfinylphenyl)-3-(2-pyridin-2-ylethyl)pyrido[2,3-d]pyrimidine-2,4-dione?
1-(4-methylsulfinylphenyl)-3-(2-pyridin-2-ylethyl)pyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 406.47 g/mol, XLogP of 1.92, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfinylphenyl)-3-(2-pyridin-2-ylethyl)pyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 67862821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).