3-[2-[(2-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-1,4-dihydro-1,2,4-triazol-5-one;2,2,2-trifluoroacetic acid

C14H18F3N7O3 — CID 154851381

IUPAC3-[2-[(2-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-1,4-dihydro-1,2,4-triazol-5-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=c1[nH]nc(CCNc2ccnc(N3CCCC3)n2)[nH]1
InChIInChI=1S/C12H17N7O.C2HF3O2/c20-12-16-10(17-18-12)4-5-13-9-3-6-14-11(15-9)19-7-1-2-8-19;3-2(4,5)1(6)7/h3,6H,1-2,4-5,7-8H2,(H,13,14,15)(H2,16,17,18,20);(H,6,7)
InChIKeyWOUJUOVWDCZOEL-UHFFFAOYSA-N
MW389.34 g/mol
LogP0.78
Rot. Bonds5

About 3-[2-[(2-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-1,4-dihydro-1,2,4-triazol-5-one;2,2,2-trifluoroacetic acid

3-[2-[(2-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-1,4-dihydro-1,2,4-triazol-5-one;2,2,2-trifluoroacetic acid (PubChem CID 154851381) has the molecular formula C14H18F3N7O3 and a molecular weight of 389.34 g/mol. Its IUPAC name is 3-[2-[(2-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-1,4-dihydro-1,2,4-triazol-5-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[2-[(2-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-1,4-dihydro-1,2,4-triazol-5-one;2,2,2-trifluoroacetic acid
PubChem CID154851381
Molecular FormulaC14H18F3N7O3
Molecular Weight389.34 g/mol
Exact Mass389.14
IUPAC Name3-[2-[(2-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-1,4-dihydro-1,2,4-triazol-5-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=c1[nH]nc(CCNc2ccnc(N3CCCC3)n2)[nH]1
InChIInChI=1S/C12H17N7O.C2HF3O2/c20-12-16-10(17-18-12)4-5-13-9-3-6-14-11(15-9)19-7-1-2-8-19;3-2(4,5)1(6)7/h3,6H,1-2,4-5,7-8H2,(H,13,14,15)(H2,16,17,18,20);(H,6,7)
InChIKeyWOUJUOVWDCZOEL-UHFFFAOYSA-N
XLogP0.78
TPSA139.89 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.34
LogP ≤ 50.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-1,4-dihydro-1,2,4-triazol-5-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[2-[(2-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-1,4-dihydro-1,2,4-triazol-5-one;2,2,2-trifluoroacetic acid (CID 154851381) is 3-[2-[(2-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-1,4-dihydro-1,2,4-triazol-5-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[2-[(2-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-1,4-dihydro-1,2,4-triazol-5-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[2-[(2-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-1,4-dihydro-1,2,4-triazol-5-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=c1[nH]nc(CCNc2ccnc(N3CCCC3)n2)[nH]1.
What is the InChIKey of 3-[2-[(2-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-1,4-dihydro-1,2,4-triazol-5-one;2,2,2-trifluoroacetic acid?
The InChIKey is WOUJUOVWDCZOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N7O.C2HF3O2/c20-12-16-10(17-18-12)4-5-13-9-3-6-14-11(15-9)19-7-1-2-8-19;3-2(4,5)1(6)7/h3,6H,1-2,4-5,7-8H2,(H,13,14,15)(H2,16,17,18,20);(H,6,7).
What are the key properties of 3-[2-[(2-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-1,4-dihydro-1,2,4-triazol-5-one;2,2,2-trifluoroacetic acid?
3-[2-[(2-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-1,4-dihydro-1,2,4-triazol-5-one;2,2,2-trifluoroacetic acid has a molecular weight of 389.34 g/mol, XLogP of 0.78, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-1,4-dihydro-1,2,4-triazol-5-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154851381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).