3-[[6-tert-butyl-2-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]amino]propanoic acid

C17H19F3N4O2 — CID 56962578

IUPAC3-[[6-tert-butyl-2-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]amino]propanoic acid
SMILESCC(C)(C)c1cc(NCCC(=O)O)nc(-c2ccc(C(F)(F)F)cn2)n1
InChIInChI=1S/C17H19F3N4O2/c1-16(2,3)12-8-13(21-7-6-14(25)26)24-15(23-12)11-5-4-10(9-22-11)17(18,19)20/h4-5,8-9H,6-7H2,1-3H3,(H,25,26)(H,21,23,24)
InChIKeyPWFYWRVIXHSANY-UHFFFAOYSA-N
MW368.36 g/mol
LogP3.74
Rot. Bonds5

About 3-[[6-tert-butyl-2-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]amino]propanoic acid

3-[[6-tert-butyl-2-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]amino]propanoic acid (PubChem CID 56962578) has the molecular formula C17H19F3N4O2 and a molecular weight of 368.36 g/mol. Its IUPAC name is 3-[[6-tert-butyl-2-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[6-tert-butyl-2-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]amino]propanoic acid
PubChem CID56962578
Molecular FormulaC17H19F3N4O2
Molecular Weight368.36 g/mol
Exact Mass368.15
IUPAC Name3-[[6-tert-butyl-2-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]amino]propanoic acid
SMILESCC(C)(C)c1cc(NCCC(=O)O)nc(-c2ccc(C(F)(F)F)cn2)n1
InChIInChI=1S/C17H19F3N4O2/c1-16(2,3)12-8-13(21-7-6-14(25)26)24-15(23-12)11-5-4-10(9-22-11)17(18,19)20/h4-5,8-9H,6-7H2,1-3H3,(H,25,26)(H,21,23,24)
InChIKeyPWFYWRVIXHSANY-UHFFFAOYSA-N
XLogP3.74
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-tert-butyl-2-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]amino]propanoic acid?
The IUPAC name of 3-[[6-tert-butyl-2-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]amino]propanoic acid (CID 56962578) is 3-[[6-tert-butyl-2-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]amino]propanoic acid.
What is the SMILES notation for 3-[[6-tert-butyl-2-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]amino]propanoic acid?
The canonical SMILES for 3-[[6-tert-butyl-2-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]amino]propanoic acid is CC(C)(C)c1cc(NCCC(=O)O)nc(-c2ccc(C(F)(F)F)cn2)n1.
What is the InChIKey of 3-[[6-tert-butyl-2-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]amino]propanoic acid?
The InChIKey is PWFYWRVIXHSANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N4O2/c1-16(2,3)12-8-13(21-7-6-14(25)26)24-15(23-12)11-5-4-10(9-22-11)17(18,19)20/h4-5,8-9H,6-7H2,1-3H3,(H,25,26)(H,21,23,24).
What are the key properties of 3-[[6-tert-butyl-2-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]amino]propanoic acid?
3-[[6-tert-butyl-2-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]amino]propanoic acid has a molecular weight of 368.36 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-tert-butyl-2-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]amino]propanoic acid is sourced from PubChem (CID 56962578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).