ethyl 4-[2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate

C19H26N8O2 — CID 112897882

IUPACethyl 4-[2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccnc(N3CCN(c4ncccn4)CC3)n2)CC1
InChIInChI=1S/C19H26N8O2/c1-2-29-19(28)27-14-8-24(9-15-27)16-4-7-22-18(23-16)26-12-10-25(11-13-26)17-20-5-3-6-21-17/h3-7H,2,8-15H2,1H3
InChIKeyBSSPTSYJSRZLDW-UHFFFAOYSA-N
MW398.47 g/mol
LogP0.87
Rot. Bonds4

About ethyl 4-[2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate

ethyl 4-[2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 112897882) has the molecular formula C19H26N8O2 and a molecular weight of 398.47 g/mol. Its IUPAC name is ethyl 4-[2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID112897882
Molecular FormulaC19H26N8O2
Molecular Weight398.47 g/mol
Exact Mass398.22
IUPAC Nameethyl 4-[2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccnc(N3CCN(c4ncccn4)CC3)n2)CC1
InChIInChI=1S/C19H26N8O2/c1-2-29-19(28)27-14-8-24(9-15-27)16-4-7-22-18(23-16)26-12-10-25(11-13-26)17-20-5-3-6-21-17/h3-7H,2,8-15H2,1H3
InChIKeyBSSPTSYJSRZLDW-UHFFFAOYSA-N
XLogP0.87
TPSA90.82 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]piperazine-1-carboxylate
CID 108531691
ethyl 4-[6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112862923
ethyl 4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 155980463
ethyl 4-[4-(4-methylpiperazine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 109302237
ethyl 4-[2-(tert-butylamino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112897885
ethyl 4-[4-(piperidine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 109298454
ethyl 4-[4-[benzyl(ethyl)amino]pyrimidin-2-yl]piperazine-1-carboxylate
CID 112892902
ethyl 4-[4-(4-ethylpiperazine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 109302562
ethyl 4-[4-(2-methylpropylamino)pyrimidin-2-yl]piperazine-1-carboxylate
CID 112883198
ethyl 4-[4-(2,6-difluoroanilino)pyrimidin-2-yl]piperazine-1-carboxylate
CID 112898067
3-[[2-(4-ethoxycarbonylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoic acid
CID 113193714
ethyl 4-[2-(2-chloroanilino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112897922

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate (CID 112897882) is ethyl 4-[2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2ccnc(N3CCN(c4ncccn4)CC3)n2)CC1.
What is the InChIKey of ethyl 4-[2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is BSSPTSYJSRZLDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N8O2/c1-2-29-19(28)27-14-8-24(9-15-27)16-4-7-22-18(23-16)26-12-10-25(11-13-26)17-20-5-3-6-21-17/h3-7H,2,8-15H2,1H3.
What are the key properties of ethyl 4-[2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate?
ethyl 4-[2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 398.47 g/mol, XLogP of 0.87, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 112897882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).