5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-2-carbonitrile

C12H11F3N6S — CID 130419719

IUPAC5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-2-carbonitrile
SMILESCCNc1nc(Nc2sc(C#N)nc2C)ncc1C(F)(F)F
InChIInChI=1S/C12H11F3N6S/c1-3-17-9-7(12(13,14)15)5-18-11(20-9)21-10-6(2)19-8(4-16)22-10/h5H,3H2,1-2H3,(H2,17,18,20,21)
InChIKeyLDRFZDJORLGNPX-UHFFFAOYSA-N
MW328.32 g/mol
LogP3.31
Rot. Bonds4

About 5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-2-carbonitrile

5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-2-carbonitrile (PubChem CID 130419719) has the molecular formula C12H11F3N6S and a molecular weight of 328.32 g/mol. Its IUPAC name is 5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-2-carbonitrile.

Molecular Properties

Compound Name5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-2-carbonitrile
PubChem CID130419719
Molecular FormulaC12H11F3N6S
Molecular Weight328.32 g/mol
Exact Mass328.07
IUPAC Name5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-2-carbonitrile
SMILESCCNc1nc(Nc2sc(C#N)nc2C)ncc1C(F)(F)F
InChIInChI=1S/C12H11F3N6S/c1-3-17-9-7(12(13,14)15)5-18-11(20-9)21-10-6(2)19-8(4-16)22-10/h5H,3H2,1-2H3,(H2,17,18,20,21)
InChIKeyLDRFZDJORLGNPX-UHFFFAOYSA-N
XLogP3.31
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-2-carbonitrile?
The IUPAC name of 5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-2-carbonitrile (CID 130419719) is 5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-2-carbonitrile.
What is the SMILES notation for 5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-2-carbonitrile?
The canonical SMILES for 5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-2-carbonitrile is CCNc1nc(Nc2sc(C#N)nc2C)ncc1C(F)(F)F.
What is the InChIKey of 5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-2-carbonitrile?
The InChIKey is LDRFZDJORLGNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N6S/c1-3-17-9-7(12(13,14)15)5-18-11(20-9)21-10-6(2)19-8(4-16)22-10/h5H,3H2,1-2H3,(H2,17,18,20,21).
What are the key properties of 5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-2-carbonitrile?
5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-2-carbonitrile has a molecular weight of 328.32 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-2-carbonitrile is sourced from PubChem (CID 130419719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).