6-N-(ethoxymethyl)-4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-N-propylpyrimido[5,4-d]pyrimidine-4,6-diamine

C27H30N8O2 — CID 166927924

About 6-N-(ethoxymethyl)-4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-N-propylpyrimido[5,4-d]pyrimidine-4,6-diamine

6-N-(ethoxymethyl)-4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-N-propylpyrimido[5,4-d]pyrimidine-4,6-diamine (PubChem CID 166927924) has the molecular formula C27H30N8O2 and a molecular weight of 498.59 g/mol. Its IUPAC name is 6-N-(ethoxymethyl)-4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-N-propylpyrimido[5,4-d]pyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 6-N-(ethoxymethyl)-4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-N-propylpyrimido[5,4-d]pyrimidine-4,6-diamine
• PubChem CID: 166927924
• Molecular Formula: C27H30N8O2
• Molecular Weight: 498.59 g/mol
• Exact Mass: 498.25
• IUPAC Name: 6-N-(ethoxymethyl)-4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-N-propylpyrimido[5,4-d]pyrimidine-4,6-diamine
• SMILES: CCCN(COCC)c1ncc2ncnc(Nc3ccc(Oc4ccc5c(c4)ncn5C)c(C)c3)c2n1
• InChI: InChI=1S/C27H30N8O2/c1-5-11-35(17-36-6-2)27-28-14-22-25(33-27)26(30-15-29-22)32-19-7-10-24(18(3)12-19)37-20-8-9-23-21(13-20)31-16-34(23)4/h7-10,12-16H,5-6,11,17H2,1-4H3,(H,29,30,32)
• InChIKey: AHVSRTTXOHIRAM-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 103.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.59
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-N-(ethoxymethyl)-4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-N-propylpyrimido[5,4-d]pyrimidine-4,6-diamine?

The IUPAC name of 6-N-(ethoxymethyl)-4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-N-propylpyrimido[5,4-d]pyrimidine-4,6-diamine (CID 166927924) is 6-N-(ethoxymethyl)-4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-N-propylpyrimido[5,4-d]pyrimidine-4,6-diamine.

What is the SMILES notation for 6-N-(ethoxymethyl)-4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-N-propylpyrimido[5,4-d]pyrimidine-4,6-diamine?

The canonical SMILES for 6-N-(ethoxymethyl)-4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-N-propylpyrimido[5,4-d]pyrimidine-4,6-diamine is CCCN(COCC)c1ncc2ncnc(Nc3ccc(Oc4ccc5c(c4)ncn5C)c(C)c3)c2n1.

What is the InChIKey of 6-N-(ethoxymethyl)-4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-N-propylpyrimido[5,4-d]pyrimidine-4,6-diamine?

The InChIKey is AHVSRTTXOHIRAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N8O2/c1-5-11-35(17-36-6-2)27-28-14-22-25(33-27)26(30-15-29-22)32-19-7-10-24(18(3)12-19)37-20-8-9-23-21(13-20)31-16-34(23)4/h7-10,12-16H,5-6,11,17H2,1-4H3,(H,29,30,32).

What are the key properties of 6-N-(ethoxymethyl)-4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-N-propylpyrimido[5,4-d]pyrimidine-4,6-diamine?

6-N-(ethoxymethyl)-4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-N-propylpyrimido[5,4-d]pyrimidine-4,6-diamine has a molecular weight of 498.59 g/mol, XLogP of 5.36, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-(ethoxymethyl)-4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-N-propylpyrimido[5,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 166927924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).