6-benzyl-1-(4-chlorophenyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione

C19H18ClN4O2+ — CID 7692599

About 6-benzyl-1-(4-chlorophenyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione

6-benzyl-1-(4-chlorophenyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione (PubChem CID 7692599) has the molecular formula C19H18ClN4O2+ and a molecular weight of 369.83 g/mol. Its IUPAC name is 6-benzyl-1-(4-chlorophenyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione.

Molecular Properties

• Compound Name: 6-benzyl-1-(4-chlorophenyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione
• PubChem CID: 7692599
• Molecular Formula: C19H18ClN4O2+
• Molecular Weight: 369.83 g/mol
• Exact Mass: 369.11
• IUPAC Name: 6-benzyl-1-(4-chlorophenyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione
• SMILES: O=c1[nH]c(=O)n(-c2ccc(Cl)cc2)c2c1C[NH+](Cc1ccccc1)CN2
• InChI: InChI=1S/C19H17ClN4O2/c20-14-6-8-15(9-7-14)24-17-16(18(25)22-19(24)26)11-23(12-21-17)10-13-4-2-1-3-5-13/h1-9,21H,10-12H2,(H,22,25,26)/p+1
• InChIKey: WMTMFSOTUQJTIL-UHFFFAOYSA-O
• XLogP: 1.15
• TPSA: 71.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	369.83
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-1-(4-chlorophenyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione?

The IUPAC name of 6-benzyl-1-(4-chlorophenyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione (CID 7692599) is 6-benzyl-1-(4-chlorophenyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione.

What is the SMILES notation for 6-benzyl-1-(4-chlorophenyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione?

The canonical SMILES for 6-benzyl-1-(4-chlorophenyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione is O=c1[nH]c(=O)n(-c2ccc(Cl)cc2)c2c1C[NH+](Cc1ccccc1)CN2.

What is the InChIKey of 6-benzyl-1-(4-chlorophenyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione?

The InChIKey is WMTMFSOTUQJTIL-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H17ClN4O2/c20-14-6-8-15(9-7-14)24-17-16(18(25)22-19(24)26)11-23(12-21-17)10-13-4-2-1-3-5-13/h1-9,21H,10-12H2,(H,22,25,26)/p+1.

What are the key properties of 6-benzyl-1-(4-chlorophenyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione?

6-benzyl-1-(4-chlorophenyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione has a molecular weight of 369.83 g/mol, XLogP of 1.15, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-benzyl-1-(4-chlorophenyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione is sourced from PubChem (CID 7692599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).