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

C14H14ClF3N6S — CID 130419725

IUPAC2-[4-chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanenitrile
SMILESCCNc1nc(Nc2sc(C(C)(C)C#N)nc2Cl)ncc1C(F)(F)F
InChIInChI=1S/C14H14ClF3N6S/c1-4-20-9-7(14(16,17)18)5-21-12(23-9)24-10-8(15)22-11(25-10)13(2,3)6-19/h5H,4H2,1-3H3,(H2,20,21,23,24)
InChIKeyNBLQQEWDTLAVBN-UHFFFAOYSA-N
MW390.82 g/mol
LogP4.58
Rot. Bonds5

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

2-[4-chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanenitrile (PubChem CID 130419725) has the molecular formula C14H14ClF3N6S and a molecular weight of 390.82 g/mol. Its IUPAC name is 2-[4-chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanenitrile
PubChem CID130419725
Molecular FormulaC14H14ClF3N6S
Molecular Weight390.82 g/mol
Exact Mass390.06
IUPAC Name2-[4-chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanenitrile
SMILESCCNc1nc(Nc2sc(C(C)(C)C#N)nc2Cl)ncc1C(F)(F)F
InChIInChI=1S/C14H14ClF3N6S/c1-4-20-9-7(14(16,17)18)5-21-12(23-9)24-10-8(15)22-11(25-10)13(2,3)6-19/h5H,4H2,1-3H3,(H2,20,21,23,24)
InChIKeyNBLQQEWDTLAVBN-UHFFFAOYSA-N
XLogP4.58
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.82
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-Chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanamide
CID 130419508
2-[4-Chloro-5-[[4-(2,2-difluoroethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanamide
CID 130419509
1-[4-Methyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]cyclopropane-1-carbonitrile
CID 130419641
2-[4-Chloro-5-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanamide
CID 130419715
2-[4-Chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanenitrile
CID 130419716
2-[4-Chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanamide
CID 130419717
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
3-[4-Chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-methylpyrrolidin-2-one
CID 162370165
2-[4-Methyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]propanenitrile
CID 130419515
2-N-[4-chloro-2-[2-(1,2,4-triazol-1-yl)propan-2-yl]-1,3-thiazol-5-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 130419645

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanenitrile (CID 130419725) is 2-[4-chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanenitrile is CCNc1nc(Nc2sc(C(C)(C)C#N)nc2Cl)ncc1C(F)(F)F.
What is the InChIKey of 2-[4-chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanenitrile?
The InChIKey is NBLQQEWDTLAVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF3N6S/c1-4-20-9-7(14(16,17)18)5-21-12(23-9)24-10-8(15)22-11(25-10)13(2,3)6-19/h5H,4H2,1-3H3,(H2,20,21,23,24).
What are the key properties of 2-[4-chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanenitrile?
2-[4-chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanenitrile has a molecular weight of 390.82 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanenitrile is sourced from PubChem (CID 130419725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).