3-[2-[methyl(propan-2-yl)amino]pyrimidin-5-yl]-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid

C15H20F3N3O2 — CID 165405546

IUPAC3-[2-[methyl(propan-2-yl)amino]pyrimidin-5-yl]-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid
SMILESCC(C)N(C)c1ncc(C(CC(=O)O)C2(C(F)(F)F)CC2)cn1
InChIInChI=1S/C15H20F3N3O2/c1-9(2)21(3)13-19-7-10(8-20-13)11(6-12(22)23)14(4-5-14)15(16,17)18/h7-9,11H,4-6H2,1-3H3,(H,22,23)
InChIKeyUVEKKVRWVOTBBV-UHFFFAOYSA-N
MW331.34 g/mol
LogP3.22
Rot. Bonds6

About 3-[2-[methyl(propan-2-yl)amino]pyrimidin-5-yl]-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid

3-[2-[methyl(propan-2-yl)amino]pyrimidin-5-yl]-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid (PubChem CID 165405546) has the molecular formula C15H20F3N3O2 and a molecular weight of 331.34 g/mol. Its IUPAC name is 3-[2-[methyl(propan-2-yl)amino]pyrimidin-5-yl]-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[methyl(propan-2-yl)amino]pyrimidin-5-yl]-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid
PubChem CID165405546
Molecular FormulaC15H20F3N3O2
Molecular Weight331.34 g/mol
Exact Mass331.15
IUPAC Name3-[2-[methyl(propan-2-yl)amino]pyrimidin-5-yl]-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid
SMILESCC(C)N(C)c1ncc(C(CC(=O)O)C2(C(F)(F)F)CC2)cn1
InChIInChI=1S/C15H20F3N3O2/c1-9(2)21(3)13-19-7-10(8-20-13)11(6-12(22)23)14(4-5-14)15(16,17)18/h7-9,11H,4-6H2,1-3H3,(H,22,23)
InChIKeyUVEKKVRWVOTBBV-UHFFFAOYSA-N
XLogP3.22
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

rac-(1R,2R)-2-(2-(((tert-butoxy)carbonyl)amino)pyrimidin-5-yl)cyclopropane-1-carboxylic acid
CID 165667480
3,3-Dimethyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]pentanoic acid
CID 20060707
2-(1-Methylcyclopropyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]acetic acid
CID 20060770
3-(2-(Trifluoromethyl)pyrimidin-5-yl)propanoic acid
CID 70102149
3-Methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]butanoic acid
CID 70414147
5,5-Difluoro-3-(2-methylpyrimidin-5-yl)nonanoic acid
CID 91149685
3-[2-(3,3-Difluoropyrrolidin-1-yl)pyrimidin-5-yl]propanoic acid
CID 160409142
3-[2-[5-[2-Carboxy-1-[1-(trifluoromethyl)cyclopropyl]ethyl]-2-methoxypyrimidin-1-ium-1-yl]-1-(trifluoromethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoic acid
CID 165404932
3-(5-Methylpyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid
CID 165405110
(3R)-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid
CID 165405186
3-(2-Methoxypyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid
CID 165405218
3-[2-(Dimethylamino)pyrimidin-5-yl]-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid
CID 165405332

Frequently Asked Questions

What is the IUPAC name of 3-[2-[methyl(propan-2-yl)amino]pyrimidin-5-yl]-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid?
The IUPAC name of 3-[2-[methyl(propan-2-yl)amino]pyrimidin-5-yl]-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid (CID 165405546) is 3-[2-[methyl(propan-2-yl)amino]pyrimidin-5-yl]-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid.
What is the SMILES notation for 3-[2-[methyl(propan-2-yl)amino]pyrimidin-5-yl]-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid?
The canonical SMILES for 3-[2-[methyl(propan-2-yl)amino]pyrimidin-5-yl]-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid is CC(C)N(C)c1ncc(C(CC(=O)O)C2(C(F)(F)F)CC2)cn1.
What is the InChIKey of 3-[2-[methyl(propan-2-yl)amino]pyrimidin-5-yl]-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid?
The InChIKey is UVEKKVRWVOTBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3O2/c1-9(2)21(3)13-19-7-10(8-20-13)11(6-12(22)23)14(4-5-14)15(16,17)18/h7-9,11H,4-6H2,1-3H3,(H,22,23).
What are the key properties of 3-[2-[methyl(propan-2-yl)amino]pyrimidin-5-yl]-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid?
3-[2-[methyl(propan-2-yl)amino]pyrimidin-5-yl]-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid has a molecular weight of 331.34 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[methyl(propan-2-yl)amino]pyrimidin-5-yl]-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid is sourced from PubChem (CID 165405546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).