2-(1,3-benzoxazol-2-ylmethylsulfanyl)-6-methylsulfanylpyrimidin-4-amine

C13H12N4OS2 — CID 54160486

IUPAC2-(1,3-benzoxazol-2-ylmethylsulfanyl)-6-methylsulfanylpyrimidin-4-amine
SMILESCSc1cc(N)nc(SCc2nc3ccccc3o2)n1
InChIInChI=1S/C13H12N4OS2/c1-19-12-6-10(14)16-13(17-12)20-7-11-15-8-4-2-3-5-9(8)18-11/h2-6H,7H2,1H3,(H2,14,16,17)
InChIKeyOOAYFUDCIDAJFZ-UHFFFAOYSA-N
MW304.40 g/mol
LogP3.21
Rot. Bonds4

About 2-(1,3-benzoxazol-2-ylmethylsulfanyl)-6-methylsulfanylpyrimidin-4-amine

2-(1,3-benzoxazol-2-ylmethylsulfanyl)-6-methylsulfanylpyrimidin-4-amine (PubChem CID 54160486) has the molecular formula C13H12N4OS2 and a molecular weight of 304.40 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylmethylsulfanyl)-6-methylsulfanylpyrimidin-4-amine.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylmethylsulfanyl)-6-methylsulfanylpyrimidin-4-amine
PubChem CID54160486
Molecular FormulaC13H12N4OS2
Molecular Weight304.40 g/mol
Exact Mass304.05
IUPAC Name2-(1,3-benzoxazol-2-ylmethylsulfanyl)-6-methylsulfanylpyrimidin-4-amine
SMILESCSc1cc(N)nc(SCc2nc3ccccc3o2)n1
InChIInChI=1S/C13H12N4OS2/c1-19-12-6-10(14)16-13(17-12)20-7-11-15-8-4-2-3-5-9(8)18-11/h2-6H,7H2,1H3,(H2,14,16,17)
InChIKeyOOAYFUDCIDAJFZ-UHFFFAOYSA-N
XLogP3.21
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.40
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(1,3-benzoxazol-2-ylmethylsulfanyl)aniline
CID 43299327
2-(1,3-benzoxazol-2-ylmethylsulfanyl)-5-chloroaniline
CID 43251027
2-[(2,6-difluorophenyl)methylsulfanyl]-6-methylsulfanylpyrimidin-4-amine
CID 23293839
2-[(2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]-1,3-benzoxazole
CID 31903957
4-(1,3-benzoxazol-2-ylmethylsulfanyl)-3-bromoaniline
CID 82841096
2-[(4-tert-butylphenyl)methylsulfanyl]-6-methylsulfanylpyrimidin-4-amine
CID 23294002
2-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]-1,3-benzoxazol-6-amine
CID 79997780
1-(1,3-benzoxazol-2-ylmethylsulfanyl)propan-2-amine
CID 66217967
2-[(3-methoxy-2-pyridinyl)methylsulfanyl]-6-methylsulfanylpyrimidin-4-amine
CID 23294000
2-ethyl-1,3-benzoxazole
CID 23239
6-methylsulfanyl-2-[(3-nitrophenyl)methylsulfanyl]pyrimidin-4-amine
CID 23293852
2-[(2-methylphenyl)sulfanylmethyl]-1,3-benzoxazol-5-amine
CID 79972347

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylmethylsulfanyl)-6-methylsulfanylpyrimidin-4-amine?
The IUPAC name of 2-(1,3-benzoxazol-2-ylmethylsulfanyl)-6-methylsulfanylpyrimidin-4-amine (CID 54160486) is 2-(1,3-benzoxazol-2-ylmethylsulfanyl)-6-methylsulfanylpyrimidin-4-amine.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylmethylsulfanyl)-6-methylsulfanylpyrimidin-4-amine?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylmethylsulfanyl)-6-methylsulfanylpyrimidin-4-amine is CSc1cc(N)nc(SCc2nc3ccccc3o2)n1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylmethylsulfanyl)-6-methylsulfanylpyrimidin-4-amine?
The InChIKey is OOAYFUDCIDAJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4OS2/c1-19-12-6-10(14)16-13(17-12)20-7-11-15-8-4-2-3-5-9(8)18-11/h2-6H,7H2,1H3,(H2,14,16,17).
What are the key properties of 2-(1,3-benzoxazol-2-ylmethylsulfanyl)-6-methylsulfanylpyrimidin-4-amine?
2-(1,3-benzoxazol-2-ylmethylsulfanyl)-6-methylsulfanylpyrimidin-4-amine has a molecular weight of 304.40 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylmethylsulfanyl)-6-methylsulfanylpyrimidin-4-amine is sourced from PubChem (CID 54160486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).