2-[2-(cyclopropylamino)pyrimidin-4-yl]-2-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]acetonitrile

C14H10F5N5S — CID 90811941

IUPAC2-[2-(cyclopropylamino)pyrimidin-4-yl]-2-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]acetonitrile
SMILESN#CC(c1ccnc(NC2CC2)n1)c1nc(C(F)(F)C(F)(F)F)cs1
InChIInChI=1S/C14H10F5N5S/c15-13(16,14(17,18)19)10-6-25-11(24-10)8(5-20)9-3-4-21-12(23-9)22-7-1-2-7/h3-4,6-8H,1-2H2,(H,21,22,23)
InChIKeyZJTULLRNWNIUEM-UHFFFAOYSA-N
MW375.33 g/mol
LogP3.82
Rot. Bonds5

About 2-[2-(cyclopropylamino)pyrimidin-4-yl]-2-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]acetonitrile

2-[2-(cyclopropylamino)pyrimidin-4-yl]-2-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]acetonitrile (PubChem CID 90811941) has the molecular formula C14H10F5N5S and a molecular weight of 375.33 g/mol. Its IUPAC name is 2-[2-(cyclopropylamino)pyrimidin-4-yl]-2-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-(cyclopropylamino)pyrimidin-4-yl]-2-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]acetonitrile
PubChem CID90811941
Molecular FormulaC14H10F5N5S
Molecular Weight375.33 g/mol
Exact Mass375.06
IUPAC Name2-[2-(cyclopropylamino)pyrimidin-4-yl]-2-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]acetonitrile
SMILESN#CC(c1ccnc(NC2CC2)n1)c1nc(C(F)(F)C(F)(F)F)cs1
InChIInChI=1S/C14H10F5N5S/c15-13(16,14(17,18)19)10-6-25-11(24-10)8(5-20)9-3-4-21-12(23-9)22-7-1-2-7/h3-4,6-8H,1-2H2,(H,21,22,23)
InChIKeyZJTULLRNWNIUEM-UHFFFAOYSA-N
XLogP3.82
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.33
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclopropylamino)pyrimidin-4-yl]-2-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]acetonitrile?
The IUPAC name of 2-[2-(cyclopropylamino)pyrimidin-4-yl]-2-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]acetonitrile (CID 90811941) is 2-[2-(cyclopropylamino)pyrimidin-4-yl]-2-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]acetonitrile.
What is the SMILES notation for 2-[2-(cyclopropylamino)pyrimidin-4-yl]-2-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]acetonitrile?
The canonical SMILES for 2-[2-(cyclopropylamino)pyrimidin-4-yl]-2-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]acetonitrile is N#CC(c1ccnc(NC2CC2)n1)c1nc(C(F)(F)C(F)(F)F)cs1.
What is the InChIKey of 2-[2-(cyclopropylamino)pyrimidin-4-yl]-2-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]acetonitrile?
The InChIKey is ZJTULLRNWNIUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F5N5S/c15-13(16,14(17,18)19)10-6-25-11(24-10)8(5-20)9-3-4-21-12(23-9)22-7-1-2-7/h3-4,6-8H,1-2H2,(H,21,22,23).
What are the key properties of 2-[2-(cyclopropylamino)pyrimidin-4-yl]-2-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]acetonitrile?
2-[2-(cyclopropylamino)pyrimidin-4-yl]-2-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]acetonitrile has a molecular weight of 375.33 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclopropylamino)pyrimidin-4-yl]-2-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]acetonitrile is sourced from PubChem (CID 90811941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).