2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-6-methylpyrimidin-4-amine

C13H18N4OS — CID 47165892

IUPAC2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-6-methylpyrimidin-4-amine
SMILESCc1cc(N)nc(SCc2ncc(C(C)(C)C)o2)n1
InChIInChI=1S/C13H18N4OS/c1-8-5-10(14)17-12(16-8)19-7-11-15-6-9(18-11)13(2,3)4/h5-6H,7H2,1-4H3,(H2,14,16,17)
InChIKeyIVPDWMDPTRNLAB-UHFFFAOYSA-N
MW278.38 g/mol
LogP2.95
Rot. Bonds3

About 2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-6-methylpyrimidin-4-amine

2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-6-methylpyrimidin-4-amine (PubChem CID 47165892) has the molecular formula C13H18N4OS and a molecular weight of 278.38 g/mol. Its IUPAC name is 2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-6-methylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-6-methylpyrimidin-4-amine
PubChem CID47165892
Molecular FormulaC13H18N4OS
Molecular Weight278.38 g/mol
Exact Mass278.12
IUPAC Name2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-6-methylpyrimidin-4-amine
SMILESCc1cc(N)nc(SCc2ncc(C(C)(C)C)o2)n1
InChIInChI=1S/C13H18N4OS/c1-8-5-10(14)17-12(16-8)19-7-11-15-6-9(18-11)13(2,3)4/h5-6H,7H2,1-4H3,(H2,14,16,17)
InChIKeyIVPDWMDPTRNLAB-UHFFFAOYSA-N
XLogP2.95
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-6-methylpyrimidin-4-amine?
The IUPAC name of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-6-methylpyrimidin-4-amine (CID 47165892) is 2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-6-methylpyrimidin-4-amine.
What is the SMILES notation for 2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-6-methylpyrimidin-4-amine?
The canonical SMILES for 2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-6-methylpyrimidin-4-amine is Cc1cc(N)nc(SCc2ncc(C(C)(C)C)o2)n1.
What is the InChIKey of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-6-methylpyrimidin-4-amine?
The InChIKey is IVPDWMDPTRNLAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4OS/c1-8-5-10(14)17-12(16-8)19-7-11-15-6-9(18-11)13(2,3)4/h5-6H,7H2,1-4H3,(H2,14,16,17).
What are the key properties of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-6-methylpyrimidin-4-amine?
2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-6-methylpyrimidin-4-amine has a molecular weight of 278.38 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-6-methylpyrimidin-4-amine is sourced from PubChem (CID 47165892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).