4-amino-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]octanoic acid

C13H19F3N4O2 — CID 174212123

IUPAC4-amino-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]octanoic acid
SMILESCCCCC(N)CC(Nc1ncc(C(F)(F)F)cn1)C(=O)O
InChIInChI=1S/C13H19F3N4O2/c1-2-3-4-9(17)5-10(11(21)22)20-12-18-6-8(7-19-12)13(14,15)16/h6-7,9-10H,2-5,17H2,1H3,(H,21,22)(H,18,19,20)
InChIKeyRPAYAQIYWPOYCF-UHFFFAOYSA-N
MW320.31 g/mol
LogP2.27
Rot. Bonds8

About 4-amino-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]octanoic acid

4-amino-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]octanoic acid (PubChem CID 174212123) has the molecular formula C13H19F3N4O2 and a molecular weight of 320.31 g/mol. Its IUPAC name is 4-amino-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]octanoic acid.

Molecular Properties

Compound Name4-amino-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]octanoic acid
PubChem CID174212123
Molecular FormulaC13H19F3N4O2
Molecular Weight320.31 g/mol
Exact Mass320.15
IUPAC Name4-amino-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]octanoic acid
SMILESCCCCC(N)CC(Nc1ncc(C(F)(F)F)cn1)C(=O)O
InChIInChI=1S/C13H19F3N4O2/c1-2-3-4-9(17)5-10(11(21)22)20-12-18-6-8(7-19-12)13(14,15)16/h6-7,9-10H,2-5,17H2,1H3,(H,21,22)(H,18,19,20)
InChIKeyRPAYAQIYWPOYCF-UHFFFAOYSA-N
XLogP2.27
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]octanoic acid?
The IUPAC name of 4-amino-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]octanoic acid (CID 174212123) is 4-amino-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]octanoic acid.
What is the SMILES notation for 4-amino-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]octanoic acid?
The canonical SMILES for 4-amino-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]octanoic acid is CCCCC(N)CC(Nc1ncc(C(F)(F)F)cn1)C(=O)O.
What is the InChIKey of 4-amino-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]octanoic acid?
The InChIKey is RPAYAQIYWPOYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N4O2/c1-2-3-4-9(17)5-10(11(21)22)20-12-18-6-8(7-19-12)13(14,15)16/h6-7,9-10H,2-5,17H2,1H3,(H,21,22)(H,18,19,20).
What are the key properties of 4-amino-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]octanoic acid?
4-amino-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]octanoic acid has a molecular weight of 320.31 g/mol, XLogP of 2.27, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]octanoic acid is sourced from PubChem (CID 174212123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).