2-[4-[[(1R,2S)-2-propylcyclopropyl]methyl]piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)

C19H26F6N4O4 — CID 154891235

IUPAC2-[4-[[(1R,2S)-2-propylcyclopropyl]methyl]piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)
SMILESCCC[C@H]1C[C@H]1CN1CCN(c2ncccn2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N4.2C2HF3O2/c1-2-4-13-11-14(13)12-18-7-9-19(10-8-18)15-16-5-3-6-17-15;2*3-2(4,5)1(6)7/h3,5-6,13-14H,2,4,7-12H2,1H3;2*(H,6,7)/t13-,14-;;/m0../s1
InChIKeyULCROVYYAIWQKH-AXEKQOJOSA-N
MW488.43 g/mol
LogP3.30
Rot. Bonds5

About 2-[4-[[(1R,2S)-2-propylcyclopropyl]methyl]piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)

2-[4-[[(1R,2S)-2-propylcyclopropyl]methyl]piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154891235) has the molecular formula C19H26F6N4O4 and a molecular weight of 488.43 g/mol. Its IUPAC name is 2-[4-[[(1R,2S)-2-propylcyclopropyl]methyl]piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[4-[[(1R,2S)-2-propylcyclopropyl]methyl]piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)
PubChem CID154891235
Molecular FormulaC19H26F6N4O4
Molecular Weight488.43 g/mol
Exact Mass488.19
IUPAC Name2-[4-[[(1R,2S)-2-propylcyclopropyl]methyl]piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)
SMILESCCC[C@H]1C[C@H]1CN1CCN(c2ncccn2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N4.2C2HF3O2/c1-2-4-13-11-14(13)12-18-7-9-19(10-8-18)15-16-5-3-6-17-15;2*3-2(4,5)1(6)7/h3,5-6,13-14H,2,4,7-12H2,1H3;2*(H,6,7)/t13-,14-;;/m0../s1
InChIKeyULCROVYYAIWQKH-AXEKQOJOSA-N
XLogP3.30
TPSA106.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.43
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(1R,2S)-2-propylcyclopropyl]methyl]piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[4-[[(1R,2S)-2-propylcyclopropyl]methyl]piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid) (CID 154891235) is 2-[4-[[(1R,2S)-2-propylcyclopropyl]methyl]piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[4-[[(1R,2S)-2-propylcyclopropyl]methyl]piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[4-[[(1R,2S)-2-propylcyclopropyl]methyl]piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid) is CCC[C@H]1C[C@H]1CN1CCN(c2ncccn2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[4-[[(1R,2S)-2-propylcyclopropyl]methyl]piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is ULCROVYYAIWQKH-AXEKQOJOSA-N. The full InChI is InChI=1S/C15H24N4.2C2HF3O2/c1-2-4-13-11-14(13)12-18-7-9-19(10-8-18)15-16-5-3-6-17-15;2*3-2(4,5)1(6)7/h3,5-6,13-14H,2,4,7-12H2,1H3;2*(H,6,7)/t13-,14-;;/m0../s1.
What are the key properties of 2-[4-[[(1R,2S)-2-propylcyclopropyl]methyl]piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)?
2-[4-[[(1R,2S)-2-propylcyclopropyl]methyl]piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 488.43 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(1R,2S)-2-propylcyclopropyl]methyl]piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154891235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).