1-[4-methyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-oxabicyclo[3.1.0]hexan-2-one

C15H14F3N5O2S — CID 162606335

IUPAC1-[4-methyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-oxabicyclo[3.1.0]hexan-2-one
SMILESCNc1nc(Nc2sc(C34CC3COC4=O)nc2C)ncc1C(F)(F)F
InChIInChI=1S/C15H14F3N5O2S/c1-6-10(26-11(21-6)14-3-7(14)5-25-12(14)24)23-13-20-4-8(15(16,17)18)9(19-2)22-13/h4,7H,3,5H2,1-2H3,(H2,19,20,22,23)
InChIKeyHXUFSEVOKJQCBL-UHFFFAOYSA-N
MW385.37 g/mol
LogP2.86
Rot. Bonds4

About 1-[4-methyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-oxabicyclo[3.1.0]hexan-2-one

1-[4-methyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-oxabicyclo[3.1.0]hexan-2-one (PubChem CID 162606335) has the molecular formula C15H14F3N5O2S and a molecular weight of 385.37 g/mol. Its IUPAC name is 1-[4-methyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-oxabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name1-[4-methyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-oxabicyclo[3.1.0]hexan-2-one
PubChem CID162606335
Molecular FormulaC15H14F3N5O2S
Molecular Weight385.37 g/mol
Exact Mass385.08
IUPAC Name1-[4-methyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-oxabicyclo[3.1.0]hexan-2-one
SMILESCNc1nc(Nc2sc(C34CC3COC4=O)nc2C)ncc1C(F)(F)F
InChIInChI=1S/C15H14F3N5O2S/c1-6-10(26-11(21-6)14-3-7(14)5-25-12(14)24)23-13-20-4-8(15(16,17)18)9(19-2)22-13/h4,7H,3,5H2,1-2H3,(H2,19,20,22,23)
InChIKeyHXUFSEVOKJQCBL-UHFFFAOYSA-N
XLogP2.86
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.37
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[4-methyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-oxabicyclo[3.1.0]hexan-2-one with MolForge

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Related Compounds

(1R,5R)-1-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-oxabicyclo[3.1.0]hexan-2-one
CID 130419535
4-[4-methyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-4-azaspiro[2.4]heptan-5-one
CID 145368536
(5S)-1-[5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-(trideuteriomethyl)pyrazol-3-yl]-3-oxabicyclo[3.1.0]hexan-2-one
CID 155760168
2-[5-[[4-cyclopropyloxy-6-[5-[5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]-4-oxo-3-oxabicyclo[3.1.0]hexan-1-yl]-5-methylpyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]-2-methylpropanenitrile
CID 145368514
4-N-methyl-2-N-[3-methyl-1-(oxetan-3-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69281709
2-[4-cyclopropyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanenitrile
CID 130419521
4-N-methyl-2-N-[3-methyl-1-(oxolan-3-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69092000
CID 145419848
CID 145419848
4-N-methyl-2-N-[3-methyl-1-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69281489
N-[3-[[2-[[4-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]oxetane-3-carboxamide
CID 155414876
4-N-methyl-2-N-[3-methyl-1-[(3-methyloxetan-3-yl)methyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69281581
2-N-[1-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 134277983

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]-3-oxabicyclo[3.1.0]hexan-2-one?
The IUPAC name of 1-[4-methyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-oxabicyclo[3.1.0]hexan-2-one (CID 162606335) is 1-[4-methyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-oxabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for 1-[4-methyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-oxabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for 1-[4-methyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-oxabicyclo[3.1.0]hexan-2-one is CNc1nc(Nc2sc(C34CC3COC4=O)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]-3-oxabicyclo[3.1.0]hexan-2-one?
The InChIKey is HXUFSEVOKJQCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N5O2S/c1-6-10(26-11(21-6)14-3-7(14)5-25-12(14)24)23-13-20-4-8(15(16,17)18)9(19-2)22-13/h4,7H,3,5H2,1-2H3,(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]-3-oxabicyclo[3.1.0]hexan-2-one?
1-[4-methyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-oxabicyclo[3.1.0]hexan-2-one has a molecular weight of 385.37 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 8 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]-3-oxabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 162606335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).