5-[[methyl-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methyl]amino]methyl]pyrimidin-2-amine

C18H21N5OS — CID 56870794

IUPAC5-[[methyl-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methyl]amino]methyl]pyrimidin-2-amine
SMILESCSc1ccc(-c2nc(CN(C)Cc3cnc(N)nc3)c(C)o2)cc1
InChIInChI=1S/C18H21N5OS/c1-12-16(11-23(2)10-13-8-20-18(19)21-9-13)22-17(24-12)14-4-6-15(25-3)7-5-14/h4-9H,10-11H2,1-3H3,(H2,19,20,21)
InChIKeyVWNYNLFQROOTDS-UHFFFAOYSA-N
MW355.47 g/mol
LogP3.38
Rot. Bonds6

About 5-[[methyl-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methyl]amino]methyl]pyrimidin-2-amine

5-[[methyl-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methyl]amino]methyl]pyrimidin-2-amine (PubChem CID 56870794) has the molecular formula C18H21N5OS and a molecular weight of 355.47 g/mol. Its IUPAC name is 5-[[methyl-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methyl]amino]methyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[[methyl-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methyl]amino]methyl]pyrimidin-2-amine
PubChem CID56870794
Molecular FormulaC18H21N5OS
Molecular Weight355.47 g/mol
Exact Mass355.15
IUPAC Name5-[[methyl-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methyl]amino]methyl]pyrimidin-2-amine
SMILESCSc1ccc(-c2nc(CN(C)Cc3cnc(N)nc3)c(C)o2)cc1
InChIInChI=1S/C18H21N5OS/c1-12-16(11-23(2)10-13-8-20-18(19)21-9-13)22-17(24-12)14-4-6-15(25-3)7-5-14/h4-9H,10-11H2,1-3H3,(H2,19,20,21)
InChIKeyVWNYNLFQROOTDS-UHFFFAOYSA-N
XLogP3.38
TPSA81.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.47
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[methyl-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methyl]amino]methyl]pyrimidin-2-amine?
The IUPAC name of 5-[[methyl-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methyl]amino]methyl]pyrimidin-2-amine (CID 56870794) is 5-[[methyl-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methyl]amino]methyl]pyrimidin-2-amine.
What is the SMILES notation for 5-[[methyl-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methyl]amino]methyl]pyrimidin-2-amine?
The canonical SMILES for 5-[[methyl-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methyl]amino]methyl]pyrimidin-2-amine is CSc1ccc(-c2nc(CN(C)Cc3cnc(N)nc3)c(C)o2)cc1.
What is the InChIKey of 5-[[methyl-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methyl]amino]methyl]pyrimidin-2-amine?
The InChIKey is VWNYNLFQROOTDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5OS/c1-12-16(11-23(2)10-13-8-20-18(19)21-9-13)22-17(24-12)14-4-6-15(25-3)7-5-14/h4-9H,10-11H2,1-3H3,(H2,19,20,21).
What are the key properties of 5-[[methyl-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methyl]amino]methyl]pyrimidin-2-amine?
5-[[methyl-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methyl]amino]methyl]pyrimidin-2-amine has a molecular weight of 355.47 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[methyl-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methyl]amino]methyl]pyrimidin-2-amine is sourced from PubChem (CID 56870794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).