4-[propan-2-yl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid

C12H16F3N3O2 — CID 64586235

IUPAC4-[propan-2-yl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)c1nccc(C(F)(F)F)n1
InChIInChI=1S/C12H16F3N3O2/c1-8(2)18(7-3-4-10(19)20)11-16-6-5-9(17-11)12(13,14)15/h5-6,8H,3-4,7H2,1-2H3,(H,19,20)
InChIKeyRTGNDTKDEPDUBM-UHFFFAOYSA-N
MW291.27 g/mol
LogP2.58
Rot. Bonds6

About 4-[propan-2-yl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid

4-[propan-2-yl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid (PubChem CID 64586235) has the molecular formula C12H16F3N3O2 and a molecular weight of 291.27 g/mol. Its IUPAC name is 4-[propan-2-yl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid.

Molecular Properties

Compound Name4-[propan-2-yl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid
PubChem CID64586235
Molecular FormulaC12H16F3N3O2
Molecular Weight291.27 g/mol
Exact Mass291.12
IUPAC Name4-[propan-2-yl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)c1nccc(C(F)(F)F)n1
InChIInChI=1S/C12H16F3N3O2/c1-8(2)18(7-3-4-10(19)20)11-16-6-5-9(17-11)12(13,14)15/h5-6,8H,3-4,7H2,1-2H3,(H,19,20)
InChIKeyRTGNDTKDEPDUBM-UHFFFAOYSA-N
XLogP2.58
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[propan-2-yl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid?
The IUPAC name of 4-[propan-2-yl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid (CID 64586235) is 4-[propan-2-yl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid.
What is the SMILES notation for 4-[propan-2-yl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid?
The canonical SMILES for 4-[propan-2-yl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid is CC(C)N(CCCC(=O)O)c1nccc(C(F)(F)F)n1.
What is the InChIKey of 4-[propan-2-yl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid?
The InChIKey is RTGNDTKDEPDUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O2/c1-8(2)18(7-3-4-10(19)20)11-16-6-5-9(17-11)12(13,14)15/h5-6,8H,3-4,7H2,1-2H3,(H,19,20).
What are the key properties of 4-[propan-2-yl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid?
4-[propan-2-yl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid has a molecular weight of 291.27 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[propan-2-yl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid is sourced from PubChem (CID 64586235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).