3-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]propylcarbamic acid

C9H12F3N5O2 — CID 155306375

IUPAC3-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]propylcarbamic acid
SMILESNc1ncc(C(F)(F)F)c(NCCCNC(=O)O)n1
InChIInChI=1S/C9H12F3N5O2/c10-9(11,12)5-4-16-7(13)17-6(5)14-2-1-3-15-8(18)19/h4,15H,1-3H2,(H,18,19)(H3,13,14,16,17)
InChIKeyCAFWCKHBWRNJQY-UHFFFAOYSA-N
MW279.22 g/mol
LogP1.15
Rot. Bonds5

About 3-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]propylcarbamic acid

3-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]propylcarbamic acid (PubChem CID 155306375) has the molecular formula C9H12F3N5O2 and a molecular weight of 279.22 g/mol. Its IUPAC name is 3-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]propylcarbamic acid.

Molecular Properties

Compound Name3-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]propylcarbamic acid
PubChem CID155306375
Molecular FormulaC9H12F3N5O2
Molecular Weight279.22 g/mol
Exact Mass279.09
IUPAC Name3-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]propylcarbamic acid
SMILESNc1ncc(C(F)(F)F)c(NCCCNC(=O)O)n1
InChIInChI=1S/C9H12F3N5O2/c10-9(11,12)5-4-16-7(13)17-6(5)14-2-1-3-15-8(18)19/h4,15H,1-3H2,(H,18,19)(H3,13,14,16,17)
InChIKeyCAFWCKHBWRNJQY-UHFFFAOYSA-N
XLogP1.15
TPSA113.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.22
LogP ≤ 51.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]propylcarbamic acid?
The IUPAC name of 3-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]propylcarbamic acid (CID 155306375) is 3-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]propylcarbamic acid.
What is the SMILES notation for 3-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]propylcarbamic acid?
The canonical SMILES for 3-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]propylcarbamic acid is Nc1ncc(C(F)(F)F)c(NCCCNC(=O)O)n1.
What is the InChIKey of 3-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]propylcarbamic acid?
The InChIKey is CAFWCKHBWRNJQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N5O2/c10-9(11,12)5-4-16-7(13)17-6(5)14-2-1-3-15-8(18)19/h4,15H,1-3H2,(H,18,19)(H3,13,14,16,17).
What are the key properties of 3-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]propylcarbamic acid?
3-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]propylcarbamic acid has a molecular weight of 279.22 g/mol, XLogP of 1.15, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]propylcarbamic acid is sourced from PubChem (CID 155306375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).