4-N-[4,5-dimethyl-2-[2-(methylamino)ethyl]pyrazol-3-yl]-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine

C21H29N7O3 — CID 71232375

About 4-N-[4,5-dimethyl-2-[2-(methylamino)ethyl]pyrazol-3-yl]-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine

4-N-[4,5-dimethyl-2-[2-(methylamino)ethyl]pyrazol-3-yl]-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine (PubChem CID 71232375) has the molecular formula C21H29N7O3 and a molecular weight of 427.51 g/mol. Its IUPAC name is 4-N-[4,5-dimethyl-2-[2-(methylamino)ethyl]pyrazol-3-yl]-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-[4,5-dimethyl-2-[2-(methylamino)ethyl]pyrazol-3-yl]-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
• PubChem CID: 71232375
• Molecular Formula: C21H29N7O3
• Molecular Weight: 427.51 g/mol
• Exact Mass: 427.23
• IUPAC Name: 4-N-[4,5-dimethyl-2-[2-(methylamino)ethyl]pyrazol-3-yl]-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
• SMILES: CNCCn1nc(C)c(C)c1Nc1ccnc(Nc2cc(OC)c(OC)c(OC)c2)n1
• InChI: InChI=1S/C21H29N7O3/c1-13-14(2)27-28(10-9-22-3)20(13)25-18-7-8-23-21(26-18)24-15-11-16(29-4)19(31-6)17(12-15)30-5/h7-8,11-12,22H,9-10H2,1-6H3,(H2,23,24,25,26)
• InChIKey: BVJIXAPAVZXXPH-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 107.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.51
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-N-[4,5-dimethyl-2-[2-(methylamino)ethyl]pyrazol-3-yl]-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine?

The IUPAC name of 4-N-[4,5-dimethyl-2-[2-(methylamino)ethyl]pyrazol-3-yl]-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine (CID 71232375) is 4-N-[4,5-dimethyl-2-[2-(methylamino)ethyl]pyrazol-3-yl]-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-[4,5-dimethyl-2-[2-(methylamino)ethyl]pyrazol-3-yl]-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine?

The canonical SMILES for 4-N-[4,5-dimethyl-2-[2-(methylamino)ethyl]pyrazol-3-yl]-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine is CNCCn1nc(C)c(C)c1Nc1ccnc(Nc2cc(OC)c(OC)c(OC)c2)n1.

What is the InChIKey of 4-N-[4,5-dimethyl-2-[2-(methylamino)ethyl]pyrazol-3-yl]-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine?

The InChIKey is BVJIXAPAVZXXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O3/c1-13-14(2)27-28(10-9-22-3)20(13)25-18-7-8-23-21(26-18)24-15-11-16(29-4)19(31-6)17(12-15)30-5/h7-8,11-12,22H,9-10H2,1-6H3,(H2,23,24,25,26).

What are the key properties of 4-N-[4,5-dimethyl-2-[2-(methylamino)ethyl]pyrazol-3-yl]-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine?

4-N-[4,5-dimethyl-2-[2-(methylamino)ethyl]pyrazol-3-yl]-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine has a molecular weight of 427.51 g/mol, XLogP of 3.02, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[4,5-dimethyl-2-[2-(methylamino)ethyl]pyrazol-3-yl]-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 71232375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).