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

C20H14N6S — CID 11291658

IUPAC3-[5-(6-methylpyrimidin-4-yl)-2-(pyridin-3-ylamino)-1,3-thiazol-4-yl]benzonitrile
SMILESCc1cc(-c2sc(Nc3cccnc3)nc2-c2cccc(C#N)c2)ncn1
InChIInChI=1S/C20H14N6S/c1-13-8-17(24-12-23-13)19-18(15-5-2-4-14(9-15)10-21)26-20(27-19)25-16-6-3-7-22-11-16/h2-9,11-12H,1H3,(H,25,26)
InChIKeyAYVNFQSDTDVFOS-UHFFFAOYSA-N
MW370.44 g/mol
LogP4.59
Rot. Bonds4

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

3-[5-(6-methylpyrimidin-4-yl)-2-(pyridin-3-ylamino)-1,3-thiazol-4-yl]benzonitrile (PubChem CID 11291658) has the molecular formula C20H14N6S and a molecular weight of 370.44 g/mol. Its IUPAC name is 3-[5-(6-methylpyrimidin-4-yl)-2-(pyridin-3-ylamino)-1,3-thiazol-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-(6-methylpyrimidin-4-yl)-2-(pyridin-3-ylamino)-1,3-thiazol-4-yl]benzonitrile
PubChem CID11291658
Molecular FormulaC20H14N6S
Molecular Weight370.44 g/mol
Exact Mass370.10
IUPAC Name3-[5-(6-methylpyrimidin-4-yl)-2-(pyridin-3-ylamino)-1,3-thiazol-4-yl]benzonitrile
SMILESCc1cc(-c2sc(Nc3cccnc3)nc2-c2cccc(C#N)c2)ncn1
InChIInChI=1S/C20H14N6S/c1-13-8-17(24-12-23-13)19-18(15-5-2-4-14(9-15)10-21)26-20(27-19)25-16-6-3-7-22-11-16/h2-9,11-12H,1H3,(H,25,26)
InChIKeyAYVNFQSDTDVFOS-UHFFFAOYSA-N
XLogP4.59
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.44
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(6-methylpyrimidin-4-yl)-2-(pyridin-3-ylamino)-1,3-thiazol-4-yl]benzonitrile?
The IUPAC name of 3-[5-(6-methylpyrimidin-4-yl)-2-(pyridin-3-ylamino)-1,3-thiazol-4-yl]benzonitrile (CID 11291658) is 3-[5-(6-methylpyrimidin-4-yl)-2-(pyridin-3-ylamino)-1,3-thiazol-4-yl]benzonitrile.
What is the SMILES notation for 3-[5-(6-methylpyrimidin-4-yl)-2-(pyridin-3-ylamino)-1,3-thiazol-4-yl]benzonitrile?
The canonical SMILES for 3-[5-(6-methylpyrimidin-4-yl)-2-(pyridin-3-ylamino)-1,3-thiazol-4-yl]benzonitrile is Cc1cc(-c2sc(Nc3cccnc3)nc2-c2cccc(C#N)c2)ncn1.
What is the InChIKey of 3-[5-(6-methylpyrimidin-4-yl)-2-(pyridin-3-ylamino)-1,3-thiazol-4-yl]benzonitrile?
The InChIKey is AYVNFQSDTDVFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N6S/c1-13-8-17(24-12-23-13)19-18(15-5-2-4-14(9-15)10-21)26-20(27-19)25-16-6-3-7-22-11-16/h2-9,11-12H,1H3,(H,25,26).
What are the key properties of 3-[5-(6-methylpyrimidin-4-yl)-2-(pyridin-3-ylamino)-1,3-thiazol-4-yl]benzonitrile?
3-[5-(6-methylpyrimidin-4-yl)-2-(pyridin-3-ylamino)-1,3-thiazol-4-yl]benzonitrile has a molecular weight of 370.44 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(6-methylpyrimidin-4-yl)-2-(pyridin-3-ylamino)-1,3-thiazol-4-yl]benzonitrile is sourced from PubChem (CID 11291658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).