1-[2-(1,3-benzothiazol-2-ylamino)-4-ethyl-6-methylpyrimidin-5-yl]ethanone

C16H16N4OS — CID 122190937

IUPAC1-[2-(1,3-benzothiazol-2-ylamino)-4-ethyl-6-methylpyrimidin-5-yl]ethanone
SMILESCCc1nc(Nc2nc3ccccc3s2)nc(C)c1C(C)=O
InChIInChI=1S/C16H16N4OS/c1-4-11-14(10(3)21)9(2)17-15(18-11)20-16-19-12-7-5-6-8-13(12)22-16/h5-8H,4H2,1-3H3,(H,17,18,19,20)
InChIKeyZCHKNSORJMZOON-UHFFFAOYSA-N
MW312.40 g/mol
LogP3.90
Rot. Bonds4

About 1-[2-(1,3-benzothiazol-2-ylamino)-4-ethyl-6-methylpyrimidin-5-yl]ethanone

1-[2-(1,3-benzothiazol-2-ylamino)-4-ethyl-6-methylpyrimidin-5-yl]ethanone (PubChem CID 122190937) has the molecular formula C16H16N4OS and a molecular weight of 312.40 g/mol. Its IUPAC name is 1-[2-(1,3-benzothiazol-2-ylamino)-4-ethyl-6-methylpyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-(1,3-benzothiazol-2-ylamino)-4-ethyl-6-methylpyrimidin-5-yl]ethanone
PubChem CID122190937
Molecular FormulaC16H16N4OS
Molecular Weight312.40 g/mol
Exact Mass312.10
IUPAC Name1-[2-(1,3-benzothiazol-2-ylamino)-4-ethyl-6-methylpyrimidin-5-yl]ethanone
SMILESCCc1nc(Nc2nc3ccccc3s2)nc(C)c1C(C)=O
InChIInChI=1S/C16H16N4OS/c1-4-11-14(10(3)21)9(2)17-15(18-11)20-16-19-12-7-5-6-8-13(12)22-16/h5-8H,4H2,1-3H3,(H,17,18,19,20)
InChIKeyZCHKNSORJMZOON-UHFFFAOYSA-N
XLogP3.90
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzothiazol-2-ylamino)-4-ethyl-6-methylpyrimidin-5-yl]ethanone?
The IUPAC name of 1-[2-(1,3-benzothiazol-2-ylamino)-4-ethyl-6-methylpyrimidin-5-yl]ethanone (CID 122190937) is 1-[2-(1,3-benzothiazol-2-ylamino)-4-ethyl-6-methylpyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[2-(1,3-benzothiazol-2-ylamino)-4-ethyl-6-methylpyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[2-(1,3-benzothiazol-2-ylamino)-4-ethyl-6-methylpyrimidin-5-yl]ethanone is CCc1nc(Nc2nc3ccccc3s2)nc(C)c1C(C)=O.
What is the InChIKey of 1-[2-(1,3-benzothiazol-2-ylamino)-4-ethyl-6-methylpyrimidin-5-yl]ethanone?
The InChIKey is ZCHKNSORJMZOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4OS/c1-4-11-14(10(3)21)9(2)17-15(18-11)20-16-19-12-7-5-6-8-13(12)22-16/h5-8H,4H2,1-3H3,(H,17,18,19,20).
What are the key properties of 1-[2-(1,3-benzothiazol-2-ylamino)-4-ethyl-6-methylpyrimidin-5-yl]ethanone?
1-[2-(1,3-benzothiazol-2-ylamino)-4-ethyl-6-methylpyrimidin-5-yl]ethanone has a molecular weight of 312.40 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzothiazol-2-ylamino)-4-ethyl-6-methylpyrimidin-5-yl]ethanone is sourced from PubChem (CID 122190937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).