3-[6-amino-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidin-4-yl]thiophene-2-carbonitrile

C13H6F3N5S2 — CID 70843522

IUPAC3-[6-amino-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidin-4-yl]thiophene-2-carbonitrile
SMILESN#Cc1sccc1-c1cc(N)nc(-c2nc(C(F)(F)F)cs2)n1
InChIInChI=1S/C13H6F3N5S2/c14-13(15,16)9-5-23-12(20-9)11-19-7(3-10(18)21-11)6-1-2-22-8(6)4-17/h1-3,5H,(H2,18,19,21)
InChIKeyDKAHFPIZXJRQKG-UHFFFAOYSA-N
MW353.35 g/mol
LogP3.80
Rot. Bonds2

About 3-[6-amino-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidin-4-yl]thiophene-2-carbonitrile

3-[6-amino-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidin-4-yl]thiophene-2-carbonitrile (PubChem CID 70843522) has the molecular formula C13H6F3N5S2 and a molecular weight of 353.35 g/mol. Its IUPAC name is 3-[6-amino-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidin-4-yl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name3-[6-amino-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidin-4-yl]thiophene-2-carbonitrile
PubChem CID70843522
Molecular FormulaC13H6F3N5S2
Molecular Weight353.35 g/mol
Exact Mass353.00
IUPAC Name3-[6-amino-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidin-4-yl]thiophene-2-carbonitrile
SMILESN#Cc1sccc1-c1cc(N)nc(-c2nc(C(F)(F)F)cs2)n1
InChIInChI=1S/C13H6F3N5S2/c14-13(15,16)9-5-23-12(20-9)11-19-7(3-10(18)21-11)6-1-2-22-8(6)4-17/h1-3,5H,(H2,18,19,21)
InChIKeyDKAHFPIZXJRQKG-UHFFFAOYSA-N
XLogP3.80
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.35
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[6-amino-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidin-4-yl]thiophene-2-carbonitrile?
The IUPAC name of 3-[6-amino-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidin-4-yl]thiophene-2-carbonitrile (CID 70843522) is 3-[6-amino-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidin-4-yl]thiophene-2-carbonitrile.
What is the SMILES notation for 3-[6-amino-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidin-4-yl]thiophene-2-carbonitrile?
The canonical SMILES for 3-[6-amino-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidin-4-yl]thiophene-2-carbonitrile is N#Cc1sccc1-c1cc(N)nc(-c2nc(C(F)(F)F)cs2)n1.
What is the InChIKey of 3-[6-amino-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidin-4-yl]thiophene-2-carbonitrile?
The InChIKey is DKAHFPIZXJRQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F3N5S2/c14-13(15,16)9-5-23-12(20-9)11-19-7(3-10(18)21-11)6-1-2-22-8(6)4-17/h1-3,5H,(H2,18,19,21).
What are the key properties of 3-[6-amino-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidin-4-yl]thiophene-2-carbonitrile?
3-[6-amino-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidin-4-yl]thiophene-2-carbonitrile has a molecular weight of 353.35 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-amino-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidin-4-yl]thiophene-2-carbonitrile is sourced from PubChem (CID 70843522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).