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

C14H13F3N6S — CID 130419641

IUPAC1-[4-methyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]cyclopropane-1-carbonitrile
SMILESCNc1nc(Nc2sc(C3(C#N)CC3)nc2C)ncc1C(F)(F)F
InChIInChI=1S/C14H13F3N6S/c1-7-10(24-11(21-7)13(6-18)3-4-13)23-12-20-5-8(14(15,16)17)9(19-2)22-12/h5H,3-4H2,1-2H3,(H2,19,20,22,23)
InChIKeyZPIXZXUSMPIIFJ-UHFFFAOYSA-N
MW354.36 g/mol
LogP3.60
Rot. Bonds4

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

1-[4-methyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]cyclopropane-1-carbonitrile (PubChem CID 130419641) has the molecular formula C14H13F3N6S and a molecular weight of 354.36 g/mol. Its IUPAC name is 1-[4-methyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[4-methyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]cyclopropane-1-carbonitrile
PubChem CID130419641
Molecular FormulaC14H13F3N6S
Molecular Weight354.36 g/mol
Exact Mass354.09
IUPAC Name1-[4-methyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]cyclopropane-1-carbonitrile
SMILESCNc1nc(Nc2sc(C3(C#N)CC3)nc2C)ncc1C(F)(F)F
InChIInChI=1S/C14H13F3N6S/c1-7-10(24-11(21-7)13(6-18)3-4-13)23-12-20-5-8(14(15,16)17)9(19-2)22-12/h5H,3-4H2,1-2H3,(H2,19,20,22,23)
InChIKeyZPIXZXUSMPIIFJ-UHFFFAOYSA-N
XLogP3.60
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 53.60
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-Cyclopropyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanenitrile
CID 130419521
2-Methyl-2-[4-methyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]propanamide
CID 130419525
2-[5-[[4-(Ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]-2-methylpropanamide
CID 130419714
2-[4-Chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanenitrile
CID 130419716
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
5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N,4-dimethyl-1,3-thiazole-2-carboxamide
CID 130419723
2-[5-[[4-(Cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]-2-methylpropanamide
CID 130419724
2-[4-Chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanenitrile
CID 130419725
2-[4-Methyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]propanenitrile
CID 130419515
2-N-(2,4-dimethyl-1,3-thiazol-5-yl)-4-N-ethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 130419730

Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[4-methyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]cyclopropane-1-carbonitrile (CID 130419641) is 1-[4-methyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[4-methyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[4-methyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]cyclopropane-1-carbonitrile is CNc1nc(Nc2sc(C3(C#N)CC3)nc2C)ncc1C(F)(F)F.
What is the InChIKey of 1-[4-methyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]cyclopropane-1-carbonitrile?
The InChIKey is ZPIXZXUSMPIIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N6S/c1-7-10(24-11(21-7)13(6-18)3-4-13)23-12-20-5-8(14(15,16)17)9(19-2)22-12/h5H,3-4H2,1-2H3,(H2,19,20,22,23).
What are the key properties of 1-[4-methyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]cyclopropane-1-carbonitrile?
1-[4-methyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]cyclopropane-1-carbonitrile has a molecular weight of 354.36 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 130419641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).