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

C24H21ClN8O2 — CID 166927703

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

4-N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-N-methyl-6-N-(oxetan-3-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine (PubChem CID 166927703) has the molecular formula C24H21ClN8O2 and a molecular weight of 488.94 g/mol. Its IUPAC name is 4-N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-N-methyl-6-N-(oxetan-3-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 4-N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-N-methyl-6-N-(oxetan-3-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine
• PubChem CID: 166927703
• Molecular Formula: C24H21ClN8O2
• Molecular Weight: 488.94 g/mol
• Exact Mass: 488.15
• IUPAC Name: 4-N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-N-methyl-6-N-(oxetan-3-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine
• SMILES: CN(c1ncc2ncnc(Nc3ccc(Oc4ccc5c(c4)ncn5C)c(Cl)c3)c2n1)C1COC1
• InChI: InChI=1S/C24H21ClN8O2/c1-32-13-29-18-8-16(4-5-20(18)32)35-21-6-3-14(7-17(21)25)30-23-22-19(27-12-28-23)9-26-24(31-22)33(2)15-10-34-11-15/h3-9,12-13,15H,10-11H2,1-2H3,(H,27,28,30)
• InChIKey: CJTWZVQXUDUTFP-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 103.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.94
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 4-N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-N-methyl-6-N-(oxetan-3-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine (CID 166927703) is 4-N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-N-methyl-6-N-(oxetan-3-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine.

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

The canonical SMILES for 4-N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-N-methyl-6-N-(oxetan-3-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine is CN(c1ncc2ncnc(Nc3ccc(Oc4ccc5c(c4)ncn5C)c(Cl)c3)c2n1)C1COC1.

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

The InChIKey is CJTWZVQXUDUTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN8O2/c1-32-13-29-18-8-16(4-5-20(18)32)35-21-6-3-14(7-17(21)25)30-23-22-19(27-12-28-23)9-26-24(31-22)33(2)15-10-34-11-15/h3-9,12-13,15H,10-11H2,1-2H3,(H,27,28,30).

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

4-N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-N-methyl-6-N-(oxetan-3-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine has a molecular weight of 488.94 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-N-methyl-6-N-(oxetan-3-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 166927703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).