4-(1,3-benzoxazol-2-ylsulfanyl)-N,6-dimethylpyrimidin-2-amine

C13H12N4OS — CID 80893922

IUPAC4-(1,3-benzoxazol-2-ylsulfanyl)-N,6-dimethylpyrimidin-2-amine
SMILESCNc1nc(C)cc(Sc2nc3ccccc3o2)n1
InChIInChI=1S/C13H12N4OS/c1-8-7-11(17-12(14-2)15-8)19-13-16-9-5-3-4-6-10(9)18-13/h3-7H,1-2H3,(H,14,15,17)
InChIKeyUSLWFHSETNCFSK-UHFFFAOYSA-N
MW272.33 g/mol
LogP3.12
Rot. Bonds3

About 4-(1,3-benzoxazol-2-ylsulfanyl)-N,6-dimethylpyrimidin-2-amine

4-(1,3-benzoxazol-2-ylsulfanyl)-N,6-dimethylpyrimidin-2-amine (PubChem CID 80893922) has the molecular formula C13H12N4OS and a molecular weight of 272.33 g/mol. Its IUPAC name is 4-(1,3-benzoxazol-2-ylsulfanyl)-N,6-dimethylpyrimidin-2-amine.

Molecular Properties

Compound Name4-(1,3-benzoxazol-2-ylsulfanyl)-N,6-dimethylpyrimidin-2-amine
PubChem CID80893922
Molecular FormulaC13H12N4OS
Molecular Weight272.33 g/mol
Exact Mass272.07
IUPAC Name4-(1,3-benzoxazol-2-ylsulfanyl)-N,6-dimethylpyrimidin-2-amine
SMILESCNc1nc(C)cc(Sc2nc3ccccc3o2)n1
InChIInChI=1S/C13H12N4OS/c1-8-7-11(17-12(14-2)15-8)19-13-16-9-5-3-4-6-10(9)18-13/h3-7H,1-2H3,(H,14,15,17)
InChIKeyUSLWFHSETNCFSK-UHFFFAOYSA-N
XLogP3.12
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-chloro-6-methylpyrimidin-4-yl)sulfanyl-1,3-benzoxazole
CID 62483848
4-(1,3-benzoxazol-2-ylsulfanyl)-N-methylpyrimidin-2-amine
CID 80893034
6-(1,3-benzoxazol-2-ylsulfanyl)-2-ethyl-N-methylpyrimidin-4-amine
CID 80937330
N,4-dimethyl-6-pyridin-2-ylsulfanylpyrimidin-2-amine
CID 80883368
1-(1,3-benzoxazol-2-ylsulfanyl)-N,N-dimethylmethanamine
CID 119085238
4-(1,3-benzoxazol-2-ylsulfanyl)-2-methyl-1H-imidazol-5-amine
CID 55011762
[(1S)-1-(1,3-benzoxazol-2-yl)ethyl] 6-methyl-2-(methylamino)pyrimidine-4-carboxylate
CID 125143006
6-(1,3-benzoxazol-2-ylsulfanyl)-N-propylpyrimidin-4-amine
CID 80892797
6-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylpyrazin-2-amine
CID 80893597
2-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanyl-1,3-benzoxazole
CID 80971341
2-[(2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]-1,3-benzoxazole
CID 31903957
iodomethane;2-methylsulfanyl-1,3-benzoxazole
CID 69051605

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzoxazol-2-ylsulfanyl)-N,6-dimethylpyrimidin-2-amine?
The IUPAC name of 4-(1,3-benzoxazol-2-ylsulfanyl)-N,6-dimethylpyrimidin-2-amine (CID 80893922) is 4-(1,3-benzoxazol-2-ylsulfanyl)-N,6-dimethylpyrimidin-2-amine.
What is the SMILES notation for 4-(1,3-benzoxazol-2-ylsulfanyl)-N,6-dimethylpyrimidin-2-amine?
The canonical SMILES for 4-(1,3-benzoxazol-2-ylsulfanyl)-N,6-dimethylpyrimidin-2-amine is CNc1nc(C)cc(Sc2nc3ccccc3o2)n1.
What is the InChIKey of 4-(1,3-benzoxazol-2-ylsulfanyl)-N,6-dimethylpyrimidin-2-amine?
The InChIKey is USLWFHSETNCFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4OS/c1-8-7-11(17-12(14-2)15-8)19-13-16-9-5-3-4-6-10(9)18-13/h3-7H,1-2H3,(H,14,15,17).
What are the key properties of 4-(1,3-benzoxazol-2-ylsulfanyl)-N,6-dimethylpyrimidin-2-amine?
4-(1,3-benzoxazol-2-ylsulfanyl)-N,6-dimethylpyrimidin-2-amine has a molecular weight of 272.33 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzoxazol-2-ylsulfanyl)-N,6-dimethylpyrimidin-2-amine is sourced from PubChem (CID 80893922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).