ethyl 4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid

C18H22F3N5O4 — CID 154889193

IUPACethyl 4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)N1CCN(Cc2cccn2-c2ncccn2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21N5O2.C2HF3O2/c1-2-23-16(22)20-11-9-19(10-12-20)13-14-5-3-8-21(14)15-17-6-4-7-18-15;3-2(4,5)1(6)7/h3-8H,2,9-13H2,1H3;(H,6,7)
InChIKeyOLLRYCBIXKBNRK-UHFFFAOYSA-N
MW429.40 g/mol
LogP2.17
Rot. Bonds4

About ethyl 4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid

ethyl 4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 154889193) has the molecular formula C18H22F3N5O4 and a molecular weight of 429.40 g/mol. Its IUPAC name is ethyl 4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameethyl 4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID154889193
Molecular FormulaC18H22F3N5O4
Molecular Weight429.40 g/mol
Exact Mass429.16
IUPAC Nameethyl 4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)N1CCN(Cc2cccn2-c2ncccn2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21N5O2.C2HF3O2/c1-2-23-16(22)20-11-9-19(10-12-20)13-14-5-3-8-21(14)15-17-6-4-7-18-15;3-2(4,5)1(6)7/h3-8H,2,9-13H2,1H3;(H,6,7)
InChIKeyOLLRYCBIXKBNRK-UHFFFAOYSA-N
XLogP2.17
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.40
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of ethyl 4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid (CID 154889193) is ethyl 4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for ethyl 4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for ethyl 4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid is CCOC(=O)N1CCN(Cc2cccn2-c2ncccn2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of ethyl 4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is OLLRYCBIXKBNRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2.C2HF3O2/c1-2-23-16(22)20-11-9-19(10-12-20)13-14-5-3-8-21(14)15-17-6-4-7-18-15;3-2(4,5)1(6)7/h3-8H,2,9-13H2,1H3;(H,6,7).
What are the key properties of ethyl 4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid?
ethyl 4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 429.40 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154889193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).