methyl 2-[[4-[amino-(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-4-(trifluoromethyl)pyrimidine-5-carboxylate

C17H13ClF3N5O2S — CID 46943580

IUPACmethyl 2-[[4-[amino-(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(Nc2nc(C(N)c3ccccc3Cl)cs2)nc1C(F)(F)F
InChIInChI=1S/C17H13ClF3N5O2S/c1-28-14(27)9-6-23-15(25-13(9)17(19,20)21)26-16-24-11(7-29-16)12(22)8-4-2-3-5-10(8)18/h2-7,12H,22H2,1H3,(H,23,24,25,26)
InChIKeyRDCIVRVLBAMMGM-UHFFFAOYSA-N
MW443.84 g/mol
LogP4.18
Rot. Bonds5

About methyl 2-[[4-[amino-(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-4-(trifluoromethyl)pyrimidine-5-carboxylate

methyl 2-[[4-[amino-(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-4-(trifluoromethyl)pyrimidine-5-carboxylate (PubChem CID 46943580) has the molecular formula C17H13ClF3N5O2S and a molecular weight of 443.84 g/mol. Its IUPAC name is methyl 2-[[4-[amino-(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-4-(trifluoromethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-[amino-(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-4-(trifluoromethyl)pyrimidine-5-carboxylate
PubChem CID46943580
Molecular FormulaC17H13ClF3N5O2S
Molecular Weight443.84 g/mol
Exact Mass443.04
IUPAC Namemethyl 2-[[4-[amino-(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(Nc2nc(C(N)c3ccccc3Cl)cs2)nc1C(F)(F)F
InChIInChI=1S/C17H13ClF3N5O2S/c1-28-14(27)9-6-23-15(25-13(9)17(19,20)21)26-16-24-11(7-29-16)12(22)8-4-2-3-5-10(8)18/h2-7,12H,22H2,1H3,(H,23,24,25,26)
InChIKeyRDCIVRVLBAMMGM-UHFFFAOYSA-N
XLogP4.18
TPSA103.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.84
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[amino-(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The IUPAC name of methyl 2-[[4-[amino-(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-4-(trifluoromethyl)pyrimidine-5-carboxylate (CID 46943580) is methyl 2-[[4-[amino-(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-4-(trifluoromethyl)pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 2-[[4-[amino-(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The canonical SMILES for methyl 2-[[4-[amino-(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-4-(trifluoromethyl)pyrimidine-5-carboxylate is COC(=O)c1cnc(Nc2nc(C(N)c3ccccc3Cl)cs2)nc1C(F)(F)F.
What is the InChIKey of methyl 2-[[4-[amino-(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The InChIKey is RDCIVRVLBAMMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3N5O2S/c1-28-14(27)9-6-23-15(25-13(9)17(19,20)21)26-16-24-11(7-29-16)12(22)8-4-2-3-5-10(8)18/h2-7,12H,22H2,1H3,(H,23,24,25,26).
What are the key properties of methyl 2-[[4-[amino-(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
methyl 2-[[4-[amino-(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-4-(trifluoromethyl)pyrimidine-5-carboxylate has a molecular weight of 443.84 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[amino-(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-4-(trifluoromethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 46943580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).