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

C21H19N5O3S — CID 15993375

IUPAC7-(4-methoxyphenyl)-1,3-dimethyl-5-(pyridin-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCOc1ccc(-c2nc(SCc3cccnc3)c3c(=O)n(C)c(=O)n(C)c3n2)cc1
InChIInChI=1S/C21H19N5O3S/c1-25-18-16(20(27)26(2)21(25)28)19(30-12-13-5-4-10-22-11-13)24-17(23-18)14-6-8-15(29-3)9-7-14/h4-11H,12H2,1-3H3
InChIKeyNWVMMZIVSCJDMO-UHFFFAOYSA-N
MW421.48 g/mol
LogP2.39
Rot. Bonds5

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

7-(4-methoxyphenyl)-1,3-dimethyl-5-(pyridin-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 15993375) has the molecular formula C21H19N5O3S and a molecular weight of 421.48 g/mol. Its IUPAC name is 7-(4-methoxyphenyl)-1,3-dimethyl-5-(pyridin-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name7-(4-methoxyphenyl)-1,3-dimethyl-5-(pyridin-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID15993375
Molecular FormulaC21H19N5O3S
Molecular Weight421.48 g/mol
Exact Mass421.12
IUPAC Name7-(4-methoxyphenyl)-1,3-dimethyl-5-(pyridin-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCOc1ccc(-c2nc(SCc3cccnc3)c3c(=O)n(C)c(=O)n(C)c3n2)cc1
InChIInChI=1S/C21H19N5O3S/c1-25-18-16(20(27)26(2)21(25)28)19(30-12-13-5-4-10-22-11-13)24-17(23-18)14-6-8-15(29-3)9-7-14/h4-11H,12H2,1-3H3
InChIKeyNWVMMZIVSCJDMO-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-(4-methoxyphenyl)-1,3-dimethyl-5-(pyridin-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 7-(4-methoxyphenyl)-1,3-dimethyl-5-(pyridin-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione (CID 15993375) is 7-(4-methoxyphenyl)-1,3-dimethyl-5-(pyridin-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 7-(4-methoxyphenyl)-1,3-dimethyl-5-(pyridin-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 7-(4-methoxyphenyl)-1,3-dimethyl-5-(pyridin-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione is COc1ccc(-c2nc(SCc3cccnc3)c3c(=O)n(C)c(=O)n(C)c3n2)cc1.
What is the InChIKey of 7-(4-methoxyphenyl)-1,3-dimethyl-5-(pyridin-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is NWVMMZIVSCJDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3S/c1-25-18-16(20(27)26(2)21(25)28)19(30-12-13-5-4-10-22-11-13)24-17(23-18)14-6-8-15(29-3)9-7-14/h4-11H,12H2,1-3H3.
What are the key properties of 7-(4-methoxyphenyl)-1,3-dimethyl-5-(pyridin-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
7-(4-methoxyphenyl)-1,3-dimethyl-5-(pyridin-3-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-(4-methoxyphenyl)-1,3-dimethyl-5-(pyridin-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 15993375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).