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

C16H16F3N5S — CID 160888216

IUPAC2-[4-cyclopropyl-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanenitrile
SMILESCc1nc(Nc2sc(C(C)(C)C#N)nc2C2CC2)ncc1C(F)(F)F
InChIInChI=1S/C16H16F3N5S/c1-8-10(16(17,18)19)6-21-14(22-8)24-12-11(9-4-5-9)23-13(25-12)15(2,3)7-20/h6,9H,4-5H2,1-3H3,(H,21,22,24)
InChIKeyYZEGHTDOTSQDTD-UHFFFAOYSA-N
MW367.40 g/mol
LogP4.68
Rot. Bonds4

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

2-[4-cyclopropyl-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanenitrile (PubChem CID 160888216) has the molecular formula C16H16F3N5S and a molecular weight of 367.40 g/mol. Its IUPAC name is 2-[4-cyclopropyl-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-cyclopropyl-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanenitrile
PubChem CID160888216
Molecular FormulaC16H16F3N5S
Molecular Weight367.40 g/mol
Exact Mass367.11
IUPAC Name2-[4-cyclopropyl-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanenitrile
SMILESCc1nc(Nc2sc(C(C)(C)C#N)nc2C2CC2)ncc1C(F)(F)F
InChIInChI=1S/C16H16F3N5S/c1-8-10(16(17,18)19)6-21-14(22-8)24-12-11(9-4-5-9)23-13(25-12)15(2,3)7-20/h6,9H,4-5H2,1-3H3,(H,21,22,24)
InChIKeyYZEGHTDOTSQDTD-UHFFFAOYSA-N
XLogP4.68
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-cyclopropyl-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-cyclopropyl-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanenitrile (CID 160888216) is 2-[4-cyclopropyl-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-cyclopropyl-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-cyclopropyl-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanenitrile is Cc1nc(Nc2sc(C(C)(C)C#N)nc2C2CC2)ncc1C(F)(F)F.
What is the InChIKey of 2-[4-cyclopropyl-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanenitrile?
The InChIKey is YZEGHTDOTSQDTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N5S/c1-8-10(16(17,18)19)6-21-14(22-8)24-12-11(9-4-5-9)23-13(25-12)15(2,3)7-20/h6,9H,4-5H2,1-3H3,(H,21,22,24).
What are the key properties of 2-[4-cyclopropyl-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanenitrile?
2-[4-cyclopropyl-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanenitrile has a molecular weight of 367.40 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-cyclopropyl-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanenitrile is sourced from PubChem (CID 160888216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).