4-N-(2,6-dimethylpyrimidin-4-yl)-6-N-[2-methoxy-3-[1-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]phenyl]pyrimidine-4,6-diamine

C25H29N9O2 — CID 168859197

About 4-N-(2,6-dimethylpyrimidin-4-yl)-6-N-[2-methoxy-3-[1-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]phenyl]pyrimidine-4,6-diamine

4-N-(2,6-dimethylpyrimidin-4-yl)-6-N-[2-methoxy-3-[1-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]phenyl]pyrimidine-4,6-diamine (PubChem CID 168859197) has the molecular formula C25H29N9O2 and a molecular weight of 487.57 g/mol. Its IUPAC name is 4-N-(2,6-dimethylpyrimidin-4-yl)-6-N-[2-methoxy-3-[1-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]phenyl]pyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 4-N-(2,6-dimethylpyrimidin-4-yl)-6-N-[2-methoxy-3-[1-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]phenyl]pyrimidine-4,6-diamine
• PubChem CID: 168859197
• Molecular Formula: C25H29N9O2
• Molecular Weight: 487.57 g/mol
• Exact Mass: 487.24
• IUPAC Name: 4-N-(2,6-dimethylpyrimidin-4-yl)-6-N-[2-methoxy-3-[1-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]phenyl]pyrimidine-4,6-diamine
• SMILES: COc1c(Nc2cc(Nc3cc(C)nc(C)n3)ncn2)cccc1-c1ncn(CC2CCOCC2)n1
• InChI: InChI=1S/C25H29N9O2/c1-16-11-23(30-17(2)29-16)32-22-12-21(26-14-27-22)31-20-6-4-5-19(24(20)35-3)25-28-15-34(33-25)13-18-7-9-36-10-8-18/h4-6,11-12,14-15,18H,7-10,13H2,1-3H3,(H2,26,27,29,30,31,32)
• InChIKey: LVAHOMMXKVLABA-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 124.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.57
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-N-(2,6-dimethylpyrimidin-4-yl)-6-N-[2-methoxy-3-[1-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]phenyl]pyrimidine-4,6-diamine?

The IUPAC name of 4-N-(2,6-dimethylpyrimidin-4-yl)-6-N-[2-methoxy-3-[1-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]phenyl]pyrimidine-4,6-diamine (CID 168859197) is 4-N-(2,6-dimethylpyrimidin-4-yl)-6-N-[2-methoxy-3-[1-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]phenyl]pyrimidine-4,6-diamine.

What is the SMILES notation for 4-N-(2,6-dimethylpyrimidin-4-yl)-6-N-[2-methoxy-3-[1-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]phenyl]pyrimidine-4,6-diamine?

The canonical SMILES for 4-N-(2,6-dimethylpyrimidin-4-yl)-6-N-[2-methoxy-3-[1-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]phenyl]pyrimidine-4,6-diamine is COc1c(Nc2cc(Nc3cc(C)nc(C)n3)ncn2)cccc1-c1ncn(CC2CCOCC2)n1.

What is the InChIKey of 4-N-(2,6-dimethylpyrimidin-4-yl)-6-N-[2-methoxy-3-[1-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]phenyl]pyrimidine-4,6-diamine?

The InChIKey is LVAHOMMXKVLABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N9O2/c1-16-11-23(30-17(2)29-16)32-22-12-21(26-14-27-22)31-20-6-4-5-19(24(20)35-3)25-28-15-34(33-25)13-18-7-9-36-10-8-18/h4-6,11-12,14-15,18H,7-10,13H2,1-3H3,(H2,26,27,29,30,31,32).

What are the key properties of 4-N-(2,6-dimethylpyrimidin-4-yl)-6-N-[2-methoxy-3-[1-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]phenyl]pyrimidine-4,6-diamine?

4-N-(2,6-dimethylpyrimidin-4-yl)-6-N-[2-methoxy-3-[1-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]phenyl]pyrimidine-4,6-diamine has a molecular weight of 487.57 g/mol, XLogP of 4.06, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(2,6-dimethylpyrimidin-4-yl)-6-N-[2-methoxy-3-[1-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]phenyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 168859197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).