6-(2,3-dimethylphenyl)-2-[(2-methoxyphenyl)methylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione

C22H21N5O3 — CID 53333259

About 6-(2,3-dimethylphenyl)-2-[(2-methoxyphenyl)methylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione

6-(2,3-dimethylphenyl)-2-[(2-methoxyphenyl)methylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione (PubChem CID 53333259) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is 6-(2,3-dimethylphenyl)-2-[(2-methoxyphenyl)methylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione.

Molecular Properties

• Compound Name: 6-(2,3-dimethylphenyl)-2-[(2-methoxyphenyl)methylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
• PubChem CID: 53333259
• Molecular Formula: C22H21N5O3
• Molecular Weight: 403.44 g/mol
• Exact Mass: 403.16
• IUPAC Name: 6-(2,3-dimethylphenyl)-2-[(2-methoxyphenyl)methylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
• SMILES: COc1ccccc1CNc1ncc2c(=O)n(-c3cccc(C)c3C)c(=O)[nH]c2n1
• InChI: InChI=1S/C22H21N5O3/c1-13-7-6-9-17(14(13)2)27-20(28)16-12-24-21(25-19(16)26-22(27)29)23-11-15-8-4-5-10-18(15)30-3/h4-10,12H,11H2,1-3H3,(H2,23,24,25,26,29)
• InChIKey: PHBXIMRYJJUAGH-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 101.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.44
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dimethylphenyl)-2-[(2-methoxyphenyl)methylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?

The IUPAC name of 6-(2,3-dimethylphenyl)-2-[(2-methoxyphenyl)methylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione (CID 53333259) is 6-(2,3-dimethylphenyl)-2-[(2-methoxyphenyl)methylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione.

What is the SMILES notation for 6-(2,3-dimethylphenyl)-2-[(2-methoxyphenyl)methylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?

The canonical SMILES for 6-(2,3-dimethylphenyl)-2-[(2-methoxyphenyl)methylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione is COc1ccccc1CNc1ncc2c(=O)n(-c3cccc(C)c3C)c(=O)[nH]c2n1.

What is the InChIKey of 6-(2,3-dimethylphenyl)-2-[(2-methoxyphenyl)methylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?

The InChIKey is PHBXIMRYJJUAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3/c1-13-7-6-9-17(14(13)2)27-20(28)16-12-24-21(25-19(16)26-22(27)29)23-11-15-8-4-5-10-18(15)30-3/h4-10,12H,11H2,1-3H3,(H2,23,24,25,26,29).

What are the key properties of 6-(2,3-dimethylphenyl)-2-[(2-methoxyphenyl)methylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?

6-(2,3-dimethylphenyl)-2-[(2-methoxyphenyl)methylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione has a molecular weight of 403.44 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,3-dimethylphenyl)-2-[(2-methoxyphenyl)methylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione is sourced from PubChem (CID 53333259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).