6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-[(1-methylazetidin-3-yl)methyl]pyrido[3,4-d]pyrimidine-2,8-diamine

C20H22Cl2N6O2 — CID 135179896

About 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-[(1-methylazetidin-3-yl)methyl]pyrido[3,4-d]pyrimidine-2,8-diamine

6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-[(1-methylazetidin-3-yl)methyl]pyrido[3,4-d]pyrimidine-2,8-diamine (PubChem CID 135179896) has the molecular formula C20H22Cl2N6O2 and a molecular weight of 449.34 g/mol. Its IUPAC name is 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-[(1-methylazetidin-3-yl)methyl]pyrido[3,4-d]pyrimidine-2,8-diamine.

Molecular Properties

• Compound Name: 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-[(1-methylazetidin-3-yl)methyl]pyrido[3,4-d]pyrimidine-2,8-diamine
• PubChem CID: 135179896
• Molecular Formula: C20H22Cl2N6O2
• Molecular Weight: 449.34 g/mol
• Exact Mass: 448.12
• IUPAC Name: 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-[(1-methylazetidin-3-yl)methyl]pyrido[3,4-d]pyrimidine-2,8-diamine
• SMILES: COc1cc(OC)c(Cl)c(-c2cc3cnc(N)nc3c(NCC3CN(C)C3)n2)c1Cl
• InChI: InChI=1S/C20H22Cl2N6O2/c1-28-8-10(9-28)6-24-19-18-11(7-25-20(23)27-18)4-12(26-19)15-16(21)13(29-2)5-14(30-3)17(15)22/h4-5,7,10H,6,8-9H2,1-3H3,(H,24,26)(H2,23,25,27)
• InChIKey: HMSHXWSKGLRVSF-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 98.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.34
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-[(1-methylazetidin-3-yl)methyl]pyrido[3,4-d]pyrimidine-2,8-diamine?

The IUPAC name of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-[(1-methylazetidin-3-yl)methyl]pyrido[3,4-d]pyrimidine-2,8-diamine (CID 135179896) is 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-[(1-methylazetidin-3-yl)methyl]pyrido[3,4-d]pyrimidine-2,8-diamine.

What is the SMILES notation for 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-[(1-methylazetidin-3-yl)methyl]pyrido[3,4-d]pyrimidine-2,8-diamine?

The canonical SMILES for 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-[(1-methylazetidin-3-yl)methyl]pyrido[3,4-d]pyrimidine-2,8-diamine is COc1cc(OC)c(Cl)c(-c2cc3cnc(N)nc3c(NCC3CN(C)C3)n2)c1Cl.

What is the InChIKey of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-[(1-methylazetidin-3-yl)methyl]pyrido[3,4-d]pyrimidine-2,8-diamine?

The InChIKey is HMSHXWSKGLRVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N6O2/c1-28-8-10(9-28)6-24-19-18-11(7-25-20(23)27-18)4-12(26-19)15-16(21)13(29-2)5-14(30-3)17(15)22/h4-5,7,10H,6,8-9H2,1-3H3,(H,24,26)(H2,23,25,27).

What are the key properties of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-[(1-methylazetidin-3-yl)methyl]pyrido[3,4-d]pyrimidine-2,8-diamine?

6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-[(1-methylazetidin-3-yl)methyl]pyrido[3,4-d]pyrimidine-2,8-diamine has a molecular weight of 449.34 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-[(1-methylazetidin-3-yl)methyl]pyrido[3,4-d]pyrimidine-2,8-diamine is sourced from PubChem (CID 135179896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).