2-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]-1,3-benzoxazol-6-amine

C15H16N4OS — CID 79997780

IUPAC2-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]-1,3-benzoxazol-6-amine
SMILESCc1nc(SCc2nc3ccc(N)cc3o2)nc(C)c1C
InChIInChI=1S/C15H16N4OS/c1-8-9(2)17-15(18-10(8)3)21-7-14-19-12-5-4-11(16)6-13(12)20-14/h4-6H,7,16H2,1-3H3
InChIKeyNQCQBAPYGTUVFM-UHFFFAOYSA-N
MW300.39 g/mol
LogP3.42
Rot. Bonds3

About 2-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]-1,3-benzoxazol-6-amine

2-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]-1,3-benzoxazol-6-amine (PubChem CID 79997780) has the molecular formula C15H16N4OS and a molecular weight of 300.39 g/mol. Its IUPAC name is 2-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]-1,3-benzoxazol-6-amine.

Molecular Properties

Compound Name2-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]-1,3-benzoxazol-6-amine
PubChem CID79997780
Molecular FormulaC15H16N4OS
Molecular Weight300.39 g/mol
Exact Mass300.10
IUPAC Name2-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]-1,3-benzoxazol-6-amine
SMILESCc1nc(SCc2nc3ccc(N)cc3o2)nc(C)c1C
InChIInChI=1S/C15H16N4OS/c1-8-9(2)17-15(18-10(8)3)21-7-14-19-12-5-4-11(16)6-13(12)20-14/h4-6H,7,16H2,1-3H3
InChIKeyNQCQBAPYGTUVFM-UHFFFAOYSA-N
XLogP3.42
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-1,3-benzoxazol-6-amine
CID 106922240
2-(pyrimidin-4-ylsulfanylmethyl)-1,3-benzoxazol-6-amine
CID 79997786
2-[(4-methylphenyl)methyl]-1,3-benzoxazol-6-amine
CID 43152427
2-(2-methylbutyl)-1,3-benzoxazol-6-amine
CID 112694836
methyl 2-[(6-amino-1,3-benzoxazol-2-yl)methylsulfanyl]acetate
CID 79999281
2-[(2-methylphenyl)sulfanylmethyl]-1,3-benzoxazol-5-amine
CID 79972347
2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-1,3-benzoxazol-6-amine
CID 79998858
2-(oxan-4-ylsulfanylmethyl)-1,3-benzoxazol-6-amine
CID 79999073
2-(1,3-benzoxazol-2-ylmethylsulfanyl)-6-methylsulfanylpyrimidin-4-amine
CID 54160486
2-[[cyclopropylmethyl(methyl)amino]methyl]-1,3-benzoxazol-6-amine
CID 79996144
2-benzyl-1,3-benzoxazol-6-amine
CID 39112088
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzoxazol-5-amine
CID 79971087

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]-1,3-benzoxazol-6-amine?
The IUPAC name of 2-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]-1,3-benzoxazol-6-amine (CID 79997780) is 2-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]-1,3-benzoxazol-6-amine.
What is the SMILES notation for 2-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]-1,3-benzoxazol-6-amine?
The canonical SMILES for 2-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]-1,3-benzoxazol-6-amine is Cc1nc(SCc2nc3ccc(N)cc3o2)nc(C)c1C.
What is the InChIKey of 2-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]-1,3-benzoxazol-6-amine?
The InChIKey is NQCQBAPYGTUVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4OS/c1-8-9(2)17-15(18-10(8)3)21-7-14-19-12-5-4-11(16)6-13(12)20-14/h4-6H,7,16H2,1-3H3.
What are the key properties of 2-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]-1,3-benzoxazol-6-amine?
2-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]-1,3-benzoxazol-6-amine has a molecular weight of 300.39 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]-1,3-benzoxazol-6-amine is sourced from PubChem (CID 79997780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).