4-N-[5-[2-(3,4-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine

C22H25N7O3 — CID 24775639

About 4-N-[5-[2-(3,4-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine

4-N-[5-[2-(3,4-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine (PubChem CID 24775639) has the molecular formula C22H25N7O3 and a molecular weight of 435.49 g/mol. Its IUPAC name is 4-N-[5-[2-(3,4-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-[5-[2-(3,4-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine
• PubChem CID: 24775639
• Molecular Formula: C22H25N7O3
• Molecular Weight: 435.49 g/mol
• Exact Mass: 435.20
• IUPAC Name: 4-N-[5-[2-(3,4-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine
• SMILES: COc1ccc(CCc2cc(Nc3ccnc(NCc4cc(C)no4)n3)n[nH]2)cc1OC
• InChI: InChI=1S/C22H25N7O3/c1-14-10-17(32-29-14)13-24-22-23-9-8-20(26-22)25-21-12-16(27-28-21)6-4-15-5-7-18(30-2)19(11-15)31-3/h5,7-12H,4,6,13H2,1-3H3,(H3,23,24,25,26,27,28)
• InChIKey: YLSKPWFLSHNDEO-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 123.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.49
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-N-[5-[2-(3,4-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine?

The IUPAC name of 4-N-[5-[2-(3,4-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine (CID 24775639) is 4-N-[5-[2-(3,4-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-[5-[2-(3,4-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine?

The canonical SMILES for 4-N-[5-[2-(3,4-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine is COc1ccc(CCc2cc(Nc3ccnc(NCc4cc(C)no4)n3)n[nH]2)cc1OC.

What is the InChIKey of 4-N-[5-[2-(3,4-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine?

The InChIKey is YLSKPWFLSHNDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O3/c1-14-10-17(32-29-14)13-24-22-23-9-8-20(26-22)25-21-12-16(27-28-21)6-4-15-5-7-18(30-2)19(11-15)31-3/h5,7-12H,4,6,13H2,1-3H3,(H3,23,24,25,26,27,28).

What are the key properties of 4-N-[5-[2-(3,4-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine?

4-N-[5-[2-(3,4-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine has a molecular weight of 435.49 g/mol, XLogP of 3.65, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[5-[2-(3,4-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 24775639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).