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

C21H26N4O3S — CID 118881052

IUPAC1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-methylsulfanylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(SC)c(C)c(-c3c(C)noc3C)n2)c1
InChIInChI=1S/C21H26N4O3S/c1-12-19(18-13(2)25-28-14(18)3)23-20(24-21(12)29-5)15-7-6-8-17(9-15)27-11-16(26)10-22-4/h6-9,16,22,26H,10-11H2,1-5H3
InChIKeyQDYLRWDUPASIBK-UHFFFAOYSA-N
MW414.53 g/mol
LogP3.40
Rot. Bonds8

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

1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-methylsulfanylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 118881052) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-methylsulfanylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-methylsulfanylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID118881052
Molecular FormulaC21H26N4O3S
Molecular Weight414.53 g/mol
Exact Mass414.17
IUPAC Name1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-methylsulfanylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(SC)c(C)c(-c3c(C)noc3C)n2)c1
InChIInChI=1S/C21H26N4O3S/c1-12-19(18-13(2)25-28-14(18)3)23-20(24-21(12)29-5)15-7-6-8-17(9-15)27-11-16(26)10-22-4/h6-9,16,22,26H,10-11H2,1-5H3
InChIKeyQDYLRWDUPASIBK-UHFFFAOYSA-N
XLogP3.40
TPSA93.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

US10633389, Example 214-1a
CID 90425984
US10633389, Example 143-1a
CID 90454043
US10633389, Example 68-1a
CID 118881063
US10633389, Example 79-1a
CID 118881070
US10633389, Example 96-1a
CID 118881084
US10633389, Example 97-1a
CID 118881086
US10633389, Example 103-1a
CID 118881089
US10633389, Example 104-1a
CID 118881090
US10633389, Example 107-1a
CID 118881094
US10633389, Example 121-1a
CID 118881103
US10633389, Example 131-1a
CID 118881111
US10633389, Example 132-1a
CID 118881112

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-methylsulfanylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-methylsulfanylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 118881052) is 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-methylsulfanylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-methylsulfanylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-methylsulfanylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cccc(-c2nc(SC)c(C)c(-c3c(C)noc3C)n2)c1.
What is the InChIKey of 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-methylsulfanylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is QDYLRWDUPASIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3S/c1-12-19(18-13(2)25-28-14(18)3)23-20(24-21(12)29-5)15-7-6-8-17(9-15)27-11-16(26)10-22-4/h6-9,16,22,26H,10-11H2,1-5H3.
What are the key properties of 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-methylsulfanylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-methylsulfanylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 414.53 g/mol, XLogP of 3.40, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-methylsulfanylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 118881052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).