1-methyl-7-(4-methylphenyl)-3-(pyridin-3-ylmethyl)pyrimido[4,5-d]pyrimidine-2,4-dione

C20H17N5O2 — CID 53011136

IUPAC1-methyl-7-(4-methylphenyl)-3-(pyridin-3-ylmethyl)pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCc1ccc(-c2ncc3c(=O)n(Cc4cccnc4)c(=O)n(C)c3n2)cc1
InChIInChI=1S/C20H17N5O2/c1-13-5-7-15(8-6-13)17-22-11-16-18(23-17)24(2)20(27)25(19(16)26)12-14-4-3-9-21-10-14/h3-11H,12H2,1-2H3
InChIKeySOVHHMJGHWXFSY-UHFFFAOYSA-N
MW359.39 g/mol
LogP1.91
Rot. Bonds3

About 1-methyl-7-(4-methylphenyl)-3-(pyridin-3-ylmethyl)pyrimido[4,5-d]pyrimidine-2,4-dione

1-methyl-7-(4-methylphenyl)-3-(pyridin-3-ylmethyl)pyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 53011136) has the molecular formula C20H17N5O2 and a molecular weight of 359.39 g/mol. Its IUPAC name is 1-methyl-7-(4-methylphenyl)-3-(pyridin-3-ylmethyl)pyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-methyl-7-(4-methylphenyl)-3-(pyridin-3-ylmethyl)pyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID53011136
Molecular FormulaC20H17N5O2
Molecular Weight359.39 g/mol
Exact Mass359.14
IUPAC Name1-methyl-7-(4-methylphenyl)-3-(pyridin-3-ylmethyl)pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCc1ccc(-c2ncc3c(=O)n(Cc4cccnc4)c(=O)n(C)c3n2)cc1
InChIInChI=1S/C20H17N5O2/c1-13-5-7-15(8-6-13)17-22-11-16-18(23-17)24(2)20(27)25(19(16)26)12-14-4-3-9-21-10-14/h3-11H,12H2,1-2H3
InChIKeySOVHHMJGHWXFSY-UHFFFAOYSA-N
XLogP1.91
TPSA82.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-7-(4-methylphenyl)-3-(pyridin-3-ylmethyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 1-methyl-7-(4-methylphenyl)-3-(pyridin-3-ylmethyl)pyrimido[4,5-d]pyrimidine-2,4-dione (CID 53011136) is 1-methyl-7-(4-methylphenyl)-3-(pyridin-3-ylmethyl)pyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-methyl-7-(4-methylphenyl)-3-(pyridin-3-ylmethyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-methyl-7-(4-methylphenyl)-3-(pyridin-3-ylmethyl)pyrimido[4,5-d]pyrimidine-2,4-dione is Cc1ccc(-c2ncc3c(=O)n(Cc4cccnc4)c(=O)n(C)c3n2)cc1.
What is the InChIKey of 1-methyl-7-(4-methylphenyl)-3-(pyridin-3-ylmethyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is SOVHHMJGHWXFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O2/c1-13-5-7-15(8-6-13)17-22-11-16-18(23-17)24(2)20(27)25(19(16)26)12-14-4-3-9-21-10-14/h3-11H,12H2,1-2H3.
What are the key properties of 1-methyl-7-(4-methylphenyl)-3-(pyridin-3-ylmethyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
1-methyl-7-(4-methylphenyl)-3-(pyridin-3-ylmethyl)pyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 359.39 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-7-(4-methylphenyl)-3-(pyridin-3-ylmethyl)pyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 53011136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).