7-(2-methoxyphenyl)-1,3-dimethyl-5-(pyridin-2-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione

C21H19N5O3S — CID 18561737

IUPAC7-(2-methoxyphenyl)-1,3-dimethyl-5-(pyridin-2-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCOc1ccccc1-c1nc(SCc2ccccn2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIInChI=1S/C21H19N5O3S/c1-25-18-16(20(27)26(2)21(25)28)19(30-12-13-8-6-7-11-22-13)24-17(23-18)14-9-4-5-10-15(14)29-3/h4-11H,12H2,1-3H3
InChIKeyBYVVSCDFQNQEKT-UHFFFAOYSA-N
MW421.48 g/mol
LogP2.39
Rot. Bonds5

About 7-(2-methoxyphenyl)-1,3-dimethyl-5-(pyridin-2-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione

7-(2-methoxyphenyl)-1,3-dimethyl-5-(pyridin-2-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 18561737) has the molecular formula C21H19N5O3S and a molecular weight of 421.48 g/mol. Its IUPAC name is 7-(2-methoxyphenyl)-1,3-dimethyl-5-(pyridin-2-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name7-(2-methoxyphenyl)-1,3-dimethyl-5-(pyridin-2-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID18561737
Molecular FormulaC21H19N5O3S
Molecular Weight421.48 g/mol
Exact Mass421.12
IUPAC Name7-(2-methoxyphenyl)-1,3-dimethyl-5-(pyridin-2-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCOc1ccccc1-c1nc(SCc2ccccn2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIInChI=1S/C21H19N5O3S/c1-25-18-16(20(27)26(2)21(25)28)19(30-12-13-8-6-7-11-22-13)24-17(23-18)14-9-4-5-10-15(14)29-3/h4-11H,12H2,1-3H3
InChIKeyBYVVSCDFQNQEKT-UHFFFAOYSA-N
XLogP2.39
TPSA91.90 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-(2-methoxyphenyl)-1,3-dimethyl-5-(pyridin-2-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 7-(2-methoxyphenyl)-1,3-dimethyl-5-(pyridin-2-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione (CID 18561737) is 7-(2-methoxyphenyl)-1,3-dimethyl-5-(pyridin-2-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 7-(2-methoxyphenyl)-1,3-dimethyl-5-(pyridin-2-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 7-(2-methoxyphenyl)-1,3-dimethyl-5-(pyridin-2-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione is COc1ccccc1-c1nc(SCc2ccccn2)c2c(=O)n(C)c(=O)n(C)c2n1.
What is the InChIKey of 7-(2-methoxyphenyl)-1,3-dimethyl-5-(pyridin-2-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is BYVVSCDFQNQEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3S/c1-25-18-16(20(27)26(2)21(25)28)19(30-12-13-8-6-7-11-22-13)24-17(23-18)14-9-4-5-10-15(14)29-3/h4-11H,12H2,1-3H3.
What are the key properties of 7-(2-methoxyphenyl)-1,3-dimethyl-5-(pyridin-2-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
7-(2-methoxyphenyl)-1,3-dimethyl-5-(pyridin-2-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 421.48 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methoxyphenyl)-1,3-dimethyl-5-(pyridin-2-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 18561737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).