3-[[4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid

C19H15F6N5O2S — CID 127029205

IUPAC3-[[4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid
SMILESO=C(O)CCNc1nc(NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(-c2nccs2)n1
InChIInChI=1S/C19H15F6N5O2S/c20-18(21,22)11-5-10(6-12(7-11)19(23,24)25)9-28-14-8-13(16-26-3-4-33-16)29-17(30-14)27-2-1-15(31)32/h3-8H,1-2,9H2,(H,31,32)(H2,27,28,29,30)
InChIKeyDBTFABZULORFOR-UHFFFAOYSA-N
MW491.42 g/mol
LogP5.14
Rot. Bonds8

About 3-[[4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid

3-[[4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid (PubChem CID 127029205) has the molecular formula C19H15F6N5O2S and a molecular weight of 491.42 g/mol. Its IUPAC name is 3-[[4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid
PubChem CID127029205
Molecular FormulaC19H15F6N5O2S
Molecular Weight491.42 g/mol
Exact Mass491.09
IUPAC Name3-[[4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid
SMILESO=C(O)CCNc1nc(NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(-c2nccs2)n1
InChIInChI=1S/C19H15F6N5O2S/c20-18(21,22)11-5-10(6-12(7-11)19(23,24)25)9-28-14-8-13(16-26-3-4-33-16)29-17(30-14)27-2-1-15(31)32/h3-8H,1-2,9H2,(H,31,32)(H2,27,28,29,30)
InChIKeyDBTFABZULORFOR-UHFFFAOYSA-N
XLogP5.14
TPSA100.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.42
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 18426652
2-N,4-N,6-N-tris[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4,6-triamine
CID 162538922
4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]benzoic acid
CID 175134386
2-N-methyl-4-N-(1,3-thiazol-2-ylmethyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 114564512
3-[4-(trifluoromethyl)anilino]propanoic acid
CID 28897348
2-chloro-N-[6-(1,3-thiazol-2-yl)-2-thiophen-2-ylpyrimidin-4-yl]acetamide
CID 59840919
1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-ylmethyl)methanamine
CID 115282781
4-[[[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]benzoic acid
CID 66328048
3-[[3-(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 28830273
N-propyl-6-(1,3-thiazol-2-ylmethyl)-4-(trifluoromethyl)pyridin-2-amine
CID 102716803
4-[[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]quinazolin-4-yl]amino]benzoic acid
CID 57334831
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
CID 153344454

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid (CID 127029205) is 3-[[4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid is O=C(O)CCNc1nc(NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(-c2nccs2)n1.
What is the InChIKey of 3-[[4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid?
The InChIKey is DBTFABZULORFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F6N5O2S/c20-18(21,22)11-5-10(6-12(7-11)19(23,24)25)9-28-14-8-13(16-26-3-4-33-16)29-17(30-14)27-2-1-15(31)32/h3-8H,1-2,9H2,(H,31,32)(H2,27,28,29,30).
What are the key properties of 3-[[4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid?
3-[[4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid has a molecular weight of 491.42 g/mol, XLogP of 5.14, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid is sourced from PubChem (CID 127029205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).