1-[2-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[(2-methyloxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

C26H34ClN5O4 — CID 118883691

About 1-[2-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[(2-methyloxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

1-[2-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[(2-methyloxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 118883691) has the molecular formula C26H34ClN5O4 and a molecular weight of 516.04 g/mol. Its IUPAC name is 1-[2-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[(2-methyloxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

• Compound Name: 1-[2-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[(2-methyloxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
• PubChem CID: 118883691
• Molecular Formula: C26H34ClN5O4
• Molecular Weight: 516.04 g/mol
• Exact Mass: 515.23
• IUPAC Name: 1-[2-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[(2-methyloxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
• SMILES: CNCC(O)COc1cccc(-c2nc(NC3CCOC(C)C3)c(C)c(-c3c(C)noc3C)n2)c1Cl
• InChI: InChI=1S/C26H34ClN5O4/c1-14-11-18(9-10-34-14)29-25-15(2)24(22-16(3)32-36-17(22)4)30-26(31-25)20-7-6-8-21(23(20)27)35-13-19(33)12-28-5/h6-8,14,18-19,28,33H,9-13H2,1-5H3,(H,29,30,31)
• InChIKey: HGWNYVOHFAREAT-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 114.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.04
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[(2-methyloxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?

The IUPAC name of 1-[2-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[(2-methyloxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 118883691) is 1-[2-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[(2-methyloxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

What is the SMILES notation for 1-[2-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[(2-methyloxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?

The canonical SMILES for 1-[2-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[(2-methyloxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cccc(-c2nc(NC3CCOC(C)C3)c(C)c(-c3c(C)noc3C)n2)c1Cl.

What is the InChIKey of 1-[2-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[(2-methyloxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?

The InChIKey is HGWNYVOHFAREAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClN5O4/c1-14-11-18(9-10-34-14)29-25-15(2)24(22-16(3)32-36-17(22)4)30-26(31-25)20-7-6-8-21(23(20)27)35-13-19(33)12-28-5/h6-8,14,18-19,28,33H,9-13H2,1-5H3,(H,29,30,31).

What are the key properties of 1-[2-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[(2-methyloxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?

1-[2-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[(2-methyloxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 516.04 g/mol, XLogP of 4.32, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[(2-methyloxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 118883691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).