4-amino-1-[(4-methyl-1,3-oxazol-2-yl)methyl]-1,3,5-triazin-2-one

C8H9N5O2 — CID 57112511

IUPAC4-amino-1-[(4-methyl-1,3-oxazol-2-yl)methyl]-1,3,5-triazin-2-one
SMILESCc1coc(Cn2cnc(N)nc2=O)n1
InChIInChI=1S/C8H9N5O2/c1-5-3-15-6(11-5)2-13-4-10-7(9)12-8(13)14/h3-4H,2H2,1H3,(H2,9,12,14)
InChIKeyCQKPADWBKGAAEH-UHFFFAOYSA-N
MW207.19 g/mol
LogP-0.43
Rot. Bonds2

About 4-amino-1-[(4-methyl-1,3-oxazol-2-yl)methyl]-1,3,5-triazin-2-one

4-amino-1-[(4-methyl-1,3-oxazol-2-yl)methyl]-1,3,5-triazin-2-one (PubChem CID 57112511) has the molecular formula C8H9N5O2 and a molecular weight of 207.19 g/mol. Its IUPAC name is 4-amino-1-[(4-methyl-1,3-oxazol-2-yl)methyl]-1,3,5-triazin-2-one.

Molecular Properties

Compound Name4-amino-1-[(4-methyl-1,3-oxazol-2-yl)methyl]-1,3,5-triazin-2-one
PubChem CID57112511
Molecular FormulaC8H9N5O2
Molecular Weight207.19 g/mol
Exact Mass207.08
IUPAC Name4-amino-1-[(4-methyl-1,3-oxazol-2-yl)methyl]-1,3,5-triazin-2-one
SMILESCc1coc(Cn2cnc(N)nc2=O)n1
InChIInChI=1S/C8H9N5O2/c1-5-3-15-6(11-5)2-13-4-10-7(9)12-8(13)14/h3-4H,2H2,1H3,(H2,9,12,14)
InChIKeyCQKPADWBKGAAEH-UHFFFAOYSA-N
XLogP-0.43
TPSA99.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 5-0.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(4-methyl-1,3-oxazol-2-yl)methyl]-1,3,5-triazin-2-one?
The IUPAC name of 4-amino-1-[(4-methyl-1,3-oxazol-2-yl)methyl]-1,3,5-triazin-2-one (CID 57112511) is 4-amino-1-[(4-methyl-1,3-oxazol-2-yl)methyl]-1,3,5-triazin-2-one.
What is the SMILES notation for 4-amino-1-[(4-methyl-1,3-oxazol-2-yl)methyl]-1,3,5-triazin-2-one?
The canonical SMILES for 4-amino-1-[(4-methyl-1,3-oxazol-2-yl)methyl]-1,3,5-triazin-2-one is Cc1coc(Cn2cnc(N)nc2=O)n1.
What is the InChIKey of 4-amino-1-[(4-methyl-1,3-oxazol-2-yl)methyl]-1,3,5-triazin-2-one?
The InChIKey is CQKPADWBKGAAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N5O2/c1-5-3-15-6(11-5)2-13-4-10-7(9)12-8(13)14/h3-4H,2H2,1H3,(H2,9,12,14).
What are the key properties of 4-amino-1-[(4-methyl-1,3-oxazol-2-yl)methyl]-1,3,5-triazin-2-one?
4-amino-1-[(4-methyl-1,3-oxazol-2-yl)methyl]-1,3,5-triazin-2-one has a molecular weight of 207.19 g/mol, XLogP of -0.43, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(4-methyl-1,3-oxazol-2-yl)methyl]-1,3,5-triazin-2-one is sourced from PubChem (CID 57112511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).