4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide

C26H35N7O4 — CID 118881102

About 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide

4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide (PubChem CID 118881102) has the molecular formula C26H35N7O4 and a molecular weight of 509.61 g/mol. Its IUPAC name is 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide
• PubChem CID: 118881102
• Molecular Formula: C26H35N7O4
• Molecular Weight: 509.61 g/mol
• Exact Mass: 509.28
• IUPAC Name: 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide
• SMILES: CNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)cc(N3CCN(C(=O)N(C)C)CC3)n2)c1
• InChI: InChI=1S/C26H35N7O4/c1-17-24(18(2)37-30-17)22-14-23(32-9-11-33(12-10-32)26(35)31(4)5)29-25(28-22)19-7-6-8-21(13-19)36-16-20(34)15-27-3/h6-8,13-14,20,27,34H,9-12,15-16H2,1-5H3
• InChIKey: UGAYYEXSQSZANH-UHFFFAOYSA-N
• XLogP: 2.18
• TPSA: 120.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.61
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide?

The IUPAC name of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide (CID 118881102) is 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide.

What is the SMILES notation for 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide?

The canonical SMILES for 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide is CNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)cc(N3CCN(C(=O)N(C)C)CC3)n2)c1.

What is the InChIKey of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide?

The InChIKey is UGAYYEXSQSZANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N7O4/c1-17-24(18(2)37-30-17)22-14-23(32-9-11-33(12-10-32)26(35)31(4)5)29-25(28-22)19-7-6-8-21(13-19)36-16-20(34)15-27-3/h6-8,13-14,20,27,34H,9-12,15-16H2,1-5H3.

What are the key properties of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide?

4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide has a molecular weight of 509.61 g/mol, XLogP of 2.18, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide is sourced from PubChem (CID 118881102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).