3-[2-amino-5-(6-methylpyrimidin-4-yl)-1,3-thiazol-4-yl]benzonitrile

C15H11N5S — CID 87622310

IUPAC3-[2-amino-5-(6-methylpyrimidin-4-yl)-1,3-thiazol-4-yl]benzonitrile
SMILESCc1cc(-c2sc(N)nc2-c2cccc(C#N)c2)ncn1
InChIInChI=1S/C15H11N5S/c1-9-5-12(19-8-18-9)14-13(20-15(17)21-14)11-4-2-3-10(6-11)7-16/h2-6,8H,1H3,(H2,17,20)
InChIKeyQYSBJQFZZXMOMT-UHFFFAOYSA-N
MW293.36 g/mol
LogP3.03
Rot. Bonds2

About 3-[2-amino-5-(6-methylpyrimidin-4-yl)-1,3-thiazol-4-yl]benzonitrile

3-[2-amino-5-(6-methylpyrimidin-4-yl)-1,3-thiazol-4-yl]benzonitrile (PubChem CID 87622310) has the molecular formula C15H11N5S and a molecular weight of 293.36 g/mol. Its IUPAC name is 3-[2-amino-5-(6-methylpyrimidin-4-yl)-1,3-thiazol-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-amino-5-(6-methylpyrimidin-4-yl)-1,3-thiazol-4-yl]benzonitrile
PubChem CID87622310
Molecular FormulaC15H11N5S
Molecular Weight293.36 g/mol
Exact Mass293.07
IUPAC Name3-[2-amino-5-(6-methylpyrimidin-4-yl)-1,3-thiazol-4-yl]benzonitrile
SMILESCc1cc(-c2sc(N)nc2-c2cccc(C#N)c2)ncn1
InChIInChI=1S/C15H11N5S/c1-9-5-12(19-8-18-9)14-13(20-15(17)21-14)11-4-2-3-10(6-11)7-16/h2-6,8H,1H3,(H2,17,20)
InChIKeyQYSBJQFZZXMOMT-UHFFFAOYSA-N
XLogP3.03
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-5-(6-methylpyrimidin-4-yl)-1,3-thiazol-4-yl]benzonitrile?
The IUPAC name of 3-[2-amino-5-(6-methylpyrimidin-4-yl)-1,3-thiazol-4-yl]benzonitrile (CID 87622310) is 3-[2-amino-5-(6-methylpyrimidin-4-yl)-1,3-thiazol-4-yl]benzonitrile.
What is the SMILES notation for 3-[2-amino-5-(6-methylpyrimidin-4-yl)-1,3-thiazol-4-yl]benzonitrile?
The canonical SMILES for 3-[2-amino-5-(6-methylpyrimidin-4-yl)-1,3-thiazol-4-yl]benzonitrile is Cc1cc(-c2sc(N)nc2-c2cccc(C#N)c2)ncn1.
What is the InChIKey of 3-[2-amino-5-(6-methylpyrimidin-4-yl)-1,3-thiazol-4-yl]benzonitrile?
The InChIKey is QYSBJQFZZXMOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N5S/c1-9-5-12(19-8-18-9)14-13(20-15(17)21-14)11-4-2-3-10(6-11)7-16/h2-6,8H,1H3,(H2,17,20).
What are the key properties of 3-[2-amino-5-(6-methylpyrimidin-4-yl)-1,3-thiazol-4-yl]benzonitrile?
3-[2-amino-5-(6-methylpyrimidin-4-yl)-1,3-thiazol-4-yl]benzonitrile has a molecular weight of 293.36 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-5-(6-methylpyrimidin-4-yl)-1,3-thiazol-4-yl]benzonitrile is sourced from PubChem (CID 87622310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).