5-fluoro-4-[(3S)-3-methylpiperazin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid

C11H14F4N4O2 — CID 175967000

IUPAC5-fluoro-4-[(3S)-3-methylpiperazin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid
SMILESC[C@H]1CN(c2ncncc2F)CCN1.O=C(O)C(F)(F)F
InChIInChI=1S/C9H13FN4.C2HF3O2/c1-7-5-14(3-2-12-7)9-8(10)4-11-6-13-9;3-2(4,5)1(6)7/h4,6-7,12H,2-3,5H2,1H3;(H,6,7)/t7-;/m0./s1
InChIKeyMQOYWQBOIARLRN-FJXQXJEOSA-N
MW310.25 g/mol
LogP1.05
Rot. Bonds1

About 5-fluoro-4-[(3S)-3-methylpiperazin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid

5-fluoro-4-[(3S)-3-methylpiperazin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid (PubChem CID 175967000) has the molecular formula C11H14F4N4O2 and a molecular weight of 310.25 g/mol. Its IUPAC name is 5-fluoro-4-[(3S)-3-methylpiperazin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-fluoro-4-[(3S)-3-methylpiperazin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid
PubChem CID175967000
Molecular FormulaC11H14F4N4O2
Molecular Weight310.25 g/mol
Exact Mass310.11
IUPAC Name5-fluoro-4-[(3S)-3-methylpiperazin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid
SMILESC[C@H]1CN(c2ncncc2F)CCN1.O=C(O)C(F)(F)F
InChIInChI=1S/C9H13FN4.C2HF3O2/c1-7-5-14(3-2-12-7)9-8(10)4-11-6-13-9;3-2(4,5)1(6)7/h4,6-7,12H,2-3,5H2,1H3;(H,6,7)/t7-;/m0./s1
InChIKeyMQOYWQBOIARLRN-FJXQXJEOSA-N
XLogP1.05
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.25
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-[(3S)-3-methylpiperazin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-fluoro-4-[(3S)-3-methylpiperazin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid (CID 175967000) is 5-fluoro-4-[(3S)-3-methylpiperazin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-fluoro-4-[(3S)-3-methylpiperazin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-fluoro-4-[(3S)-3-methylpiperazin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid is C[C@H]1CN(c2ncncc2F)CCN1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-fluoro-4-[(3S)-3-methylpiperazin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid?
The InChIKey is MQOYWQBOIARLRN-FJXQXJEOSA-N. The full InChI is InChI=1S/C9H13FN4.C2HF3O2/c1-7-5-14(3-2-12-7)9-8(10)4-11-6-13-9;3-2(4,5)1(6)7/h4,6-7,12H,2-3,5H2,1H3;(H,6,7)/t7-;/m0./s1.
What are the key properties of 5-fluoro-4-[(3S)-3-methylpiperazin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid?
5-fluoro-4-[(3S)-3-methylpiperazin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid has a molecular weight of 310.25 g/mol, XLogP of 1.05, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-[(3S)-3-methylpiperazin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175967000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).