6-(1,3-benzothiazol-2-ylsulfanyl)-2-ethyl-N-methylpyrimidin-4-amine

C14H14N4S2 — CID 80937180

IUPAC6-(1,3-benzothiazol-2-ylsulfanyl)-2-ethyl-N-methylpyrimidin-4-amine
SMILESCCc1nc(NC)cc(Sc2nc3ccccc3s2)n1
InChIInChI=1S/C14H14N4S2/c1-3-11-17-12(15-2)8-13(18-11)20-14-16-9-6-4-5-7-10(9)19-14/h4-8H,3H2,1-2H3,(H,15,17,18)
InChIKeyXYSPASMRXSRMKO-UHFFFAOYSA-N
MW302.43 g/mol
LogP3.84
Rot. Bonds4

About 6-(1,3-benzothiazol-2-ylsulfanyl)-2-ethyl-N-methylpyrimidin-4-amine

6-(1,3-benzothiazol-2-ylsulfanyl)-2-ethyl-N-methylpyrimidin-4-amine (PubChem CID 80937180) has the molecular formula C14H14N4S2 and a molecular weight of 302.43 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-2-ylsulfanyl)-2-ethyl-N-methylpyrimidin-4-amine.

Molecular Properties

Compound Name6-(1,3-benzothiazol-2-ylsulfanyl)-2-ethyl-N-methylpyrimidin-4-amine
PubChem CID80937180
Molecular FormulaC14H14N4S2
Molecular Weight302.43 g/mol
Exact Mass302.07
IUPAC Name6-(1,3-benzothiazol-2-ylsulfanyl)-2-ethyl-N-methylpyrimidin-4-amine
SMILESCCc1nc(NC)cc(Sc2nc3ccccc3s2)n1
InChIInChI=1S/C14H14N4S2/c1-3-11-17-12(15-2)8-13(18-11)20-14-16-9-6-4-5-7-10(9)19-14/h4-8H,3H2,1-2H3,(H,15,17,18)
InChIKeyXYSPASMRXSRMKO-UHFFFAOYSA-N
XLogP3.84
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.43
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-ethyl-N-methyl-6-naphthalen-2-ylsulfanylpyrimidin-4-amine
CID 80939312
6-(1,3-benzoxazol-2-ylsulfanyl)-2-ethyl-N-methylpyrimidin-4-amine
CID 80937330
4-(1,3-benzothiazol-2-ylsulfanyl)-6-hydrazinylpyrimidin-2-amine
CID 80924678
4-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpyrimidin-2-amine
CID 80886922
2-ethyl-N-methyl-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-4-amine
CID 80937261
2-(6-methylpyrimidin-4-yl)sulfanyl-1,3-benzothiazole
CID 78843311
[6-(1,3-benzothiazol-2-ylsulfanyl)-3-pyridinyl]methanol
CID 80651110
2-ethyl-N-methyl-6-(4-methylsulfonylphenyl)sulfanylpyrimidin-4-amine
CID 80939328
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1,3-benzothiazole
CID 21234014
(2R)-1-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropan-2-amine
CID 59439351
1-[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-N-methylethanamine
CID 43286117
2-[(3-ethyl-1,2,4-triazol-1-yl)sulfanyl]-1,3-benzothiazole
CID 18778666

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzothiazol-2-ylsulfanyl)-2-ethyl-N-methylpyrimidin-4-amine?
The IUPAC name of 6-(1,3-benzothiazol-2-ylsulfanyl)-2-ethyl-N-methylpyrimidin-4-amine (CID 80937180) is 6-(1,3-benzothiazol-2-ylsulfanyl)-2-ethyl-N-methylpyrimidin-4-amine.
What is the SMILES notation for 6-(1,3-benzothiazol-2-ylsulfanyl)-2-ethyl-N-methylpyrimidin-4-amine?
The canonical SMILES for 6-(1,3-benzothiazol-2-ylsulfanyl)-2-ethyl-N-methylpyrimidin-4-amine is CCc1nc(NC)cc(Sc2nc3ccccc3s2)n1.
What is the InChIKey of 6-(1,3-benzothiazol-2-ylsulfanyl)-2-ethyl-N-methylpyrimidin-4-amine?
The InChIKey is XYSPASMRXSRMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4S2/c1-3-11-17-12(15-2)8-13(18-11)20-14-16-9-6-4-5-7-10(9)19-14/h4-8H,3H2,1-2H3,(H,15,17,18).
What are the key properties of 6-(1,3-benzothiazol-2-ylsulfanyl)-2-ethyl-N-methylpyrimidin-4-amine?
6-(1,3-benzothiazol-2-ylsulfanyl)-2-ethyl-N-methylpyrimidin-4-amine has a molecular weight of 302.43 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzothiazol-2-ylsulfanyl)-2-ethyl-N-methylpyrimidin-4-amine is sourced from PubChem (CID 80937180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).