4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-N-[2-(trifluoromethoxy)ethyl]pyrimido[5,4-d]pyrimidine-4,6-diamine

C24H21F3N8O2 — CID 166927747

About 4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-N-[2-(trifluoromethoxy)ethyl]pyrimido[5,4-d]pyrimidine-4,6-diamine

4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-N-[2-(trifluoromethoxy)ethyl]pyrimido[5,4-d]pyrimidine-4,6-diamine (PubChem CID 166927747) has the molecular formula C24H21F3N8O2 and a molecular weight of 510.48 g/mol. Its IUPAC name is 4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-N-[2-(trifluoromethoxy)ethyl]pyrimido[5,4-d]pyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-N-[2-(trifluoromethoxy)ethyl]pyrimido[5,4-d]pyrimidine-4,6-diamine
• PubChem CID: 166927747
• Molecular Formula: C24H21F3N8O2
• Molecular Weight: 510.48 g/mol
• Exact Mass: 510.17
• IUPAC Name: 4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-N-[2-(trifluoromethoxy)ethyl]pyrimido[5,4-d]pyrimidine-4,6-diamine
• SMILES: Cc1cc(Nc2ncnc3cnc(NCCOC(F)(F)F)nc23)ccc1Oc1ccc2c(c1)ncn2C
• InChI: InChI=1S/C24H21F3N8O2/c1-14-9-15(3-6-20(14)37-16-4-5-19-17(10-16)32-13-35(19)2)33-22-21-18(30-12-31-22)11-29-23(34-21)28-7-8-36-24(25,26)27/h3-6,9-13H,7-8H2,1-2H3,(H,28,29,34)(H,30,31,33)
• InChIKey: VFUFPGZWXUWKRP-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 111.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.48
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-N-[2-(trifluoromethoxy)ethyl]pyrimido[5,4-d]pyrimidine-4,6-diamine?

The IUPAC name of 4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-N-[2-(trifluoromethoxy)ethyl]pyrimido[5,4-d]pyrimidine-4,6-diamine (CID 166927747) is 4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-N-[2-(trifluoromethoxy)ethyl]pyrimido[5,4-d]pyrimidine-4,6-diamine.

What is the SMILES notation for 4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-N-[2-(trifluoromethoxy)ethyl]pyrimido[5,4-d]pyrimidine-4,6-diamine?

The canonical SMILES for 4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-N-[2-(trifluoromethoxy)ethyl]pyrimido[5,4-d]pyrimidine-4,6-diamine is Cc1cc(Nc2ncnc3cnc(NCCOC(F)(F)F)nc23)ccc1Oc1ccc2c(c1)ncn2C.

What is the InChIKey of 4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-N-[2-(trifluoromethoxy)ethyl]pyrimido[5,4-d]pyrimidine-4,6-diamine?

The InChIKey is VFUFPGZWXUWKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N8O2/c1-14-9-15(3-6-20(14)37-16-4-5-19-17(10-16)32-13-35(19)2)33-22-21-18(30-12-31-22)11-29-23(34-21)28-7-8-36-24(25,26)27/h3-6,9-13H,7-8H2,1-2H3,(H,28,29,34)(H,30,31,33).

What are the key properties of 4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-N-[2-(trifluoromethoxy)ethyl]pyrimido[5,4-d]pyrimidine-4,6-diamine?

4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-N-[2-(trifluoromethoxy)ethyl]pyrimido[5,4-d]pyrimidine-4,6-diamine has a molecular weight of 510.48 g/mol, XLogP of 5.10, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-N-[2-(trifluoromethoxy)ethyl]pyrimido[5,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 166927747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).