2-methyl-2-[4-methyl-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]propanenitrile

C14H14F3N5S — CID 159930776

IUPAC2-methyl-2-[4-methyl-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]propanenitrile
SMILESCc1nc(Nc2sc(C(C)(C)C#N)nc2C)ncc1C(F)(F)F
InChIInChI=1S/C14H14F3N5S/c1-7-9(14(15,16)17)5-19-12(21-7)22-10-8(2)20-11(23-10)13(3,4)6-18/h5H,1-4H3,(H,19,21,22)
InChIKeyRSFHWCNEACGQLQ-UHFFFAOYSA-N
MW341.36 g/mol
LogP4.11
Rot. Bonds3

About 2-methyl-2-[4-methyl-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]propanenitrile

2-methyl-2-[4-methyl-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]propanenitrile (PubChem CID 159930776) has the molecular formula C14H14F3N5S and a molecular weight of 341.36 g/mol. Its IUPAC name is 2-methyl-2-[4-methyl-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]propanenitrile.

Molecular Properties

Compound Name2-methyl-2-[4-methyl-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]propanenitrile
PubChem CID159930776
Molecular FormulaC14H14F3N5S
Molecular Weight341.36 g/mol
Exact Mass341.09
IUPAC Name2-methyl-2-[4-methyl-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]propanenitrile
SMILESCc1nc(Nc2sc(C(C)(C)C#N)nc2C)ncc1C(F)(F)F
InChIInChI=1S/C14H14F3N5S/c1-7-9(14(15,16)17)5-19-12(21-7)22-10-8(2)20-11(23-10)13(3,4)6-18/h5H,1-4H3,(H,19,21,22)
InChIKeyRSFHWCNEACGQLQ-UHFFFAOYSA-N
XLogP4.11
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-Methyl-2-[4-methyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]propanenitrile
CID 130409012
2-[4-Cyclopropyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanenitrile
CID 130419521
1-[4-Methyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]cyclopropane-1-carbonitrile
CID 130419641
5-[[4-(Ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-2-carbonitrile
CID 130419719
1-[5-[[4-(Ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]cyclopropane-1-carbonitrile
CID 130419720
2-[4-Methyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]propanenitrile
CID 130419515
N-(aminomethylidene)-N'-[2-[5-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]propan-2-yl]methanimidamide
CID 130419644
2-N-(2,4-dimethyl-1,3-thiazol-5-yl)-4-N-ethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 130419730
butane;ethane;5-(5-ethyl-1,3-thiazol-2-yl)-6-methyl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine;prop-1-ene
CID 143946451
5-[(3R)-3-methylpiperazin-1-yl]-4-pyrimidin-5-yl-2-(trifluoromethyl)-1,3-thiazole
CID 153989063
4-Methyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazole-2-carbonitrile
CID 156449161
4-methyl-N-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-2-[2-(1,2,4-triazol-1-yl)propan-2-yl]-1,3-thiazol-5-amine
CID 158767139

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-methyl-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]propanenitrile?
The IUPAC name of 2-methyl-2-[4-methyl-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]propanenitrile (CID 159930776) is 2-methyl-2-[4-methyl-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]propanenitrile.
What is the SMILES notation for 2-methyl-2-[4-methyl-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]propanenitrile?
The canonical SMILES for 2-methyl-2-[4-methyl-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]propanenitrile is Cc1nc(Nc2sc(C(C)(C)C#N)nc2C)ncc1C(F)(F)F.
What is the InChIKey of 2-methyl-2-[4-methyl-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]propanenitrile?
The InChIKey is RSFHWCNEACGQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N5S/c1-7-9(14(15,16)17)5-19-12(21-7)22-10-8(2)20-11(23-10)13(3,4)6-18/h5H,1-4H3,(H,19,21,22).
What are the key properties of 2-methyl-2-[4-methyl-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]propanenitrile?
2-methyl-2-[4-methyl-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]propanenitrile has a molecular weight of 341.36 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-methyl-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]propanenitrile is sourced from PubChem (CID 159930776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).