ethyl 2-[4-[(E)-1-morpholin-4-yl-4-phenylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxylate

C25H33N5O3 — CID 58450444

IUPACethyl 2-[4-[(E)-1-morpholin-4-yl-4-phenylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(C(/C=C/c3ccccc3)CN3CCOCC3)CC2)nc1
InChIInChI=1S/C25H33N5O3/c1-2-33-24(31)22-18-26-25(27-19-22)30-12-10-29(11-13-30)23(20-28-14-16-32-17-15-28)9-8-21-6-4-3-5-7-21/h3-9,18-19,23H,2,10-17,20H2,1H3/b9-8+
InChIKeyRBGIPTVTTVGCKJ-CMDGGOBGSA-N
MW451.57 g/mol
LogP2.19
Rot. Bonds8

About ethyl 2-[4-[(E)-1-morpholin-4-yl-4-phenylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxylate

ethyl 2-[4-[(E)-1-morpholin-4-yl-4-phenylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxylate (PubChem CID 58450444) has the molecular formula C25H33N5O3 and a molecular weight of 451.57 g/mol. Its IUPAC name is ethyl 2-[4-[(E)-1-morpholin-4-yl-4-phenylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-[(E)-1-morpholin-4-yl-4-phenylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxylate
PubChem CID58450444
Molecular FormulaC25H33N5O3
Molecular Weight451.57 g/mol
Exact Mass451.26
IUPAC Nameethyl 2-[4-[(E)-1-morpholin-4-yl-4-phenylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(C(/C=C/c3ccccc3)CN3CCOCC3)CC2)nc1
InChIInChI=1S/C25H33N5O3/c1-2-33-24(31)22-18-26-25(27-19-22)30-12-10-29(11-13-30)23(20-28-14-16-32-17-15-28)9-8-21-6-4-3-5-7-21/h3-9,18-19,23H,2,10-17,20H2,1H3/b9-8+
InChIKeyRBGIPTVTTVGCKJ-CMDGGOBGSA-N
XLogP2.19
TPSA71.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(E)-1-morpholin-4-yl-4-phenylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[4-[(E)-1-morpholin-4-yl-4-phenylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxylate (CID 58450444) is ethyl 2-[4-[(E)-1-morpholin-4-yl-4-phenylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[4-[(E)-1-morpholin-4-yl-4-phenylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[4-[(E)-1-morpholin-4-yl-4-phenylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(N2CCN(C(/C=C/c3ccccc3)CN3CCOCC3)CC2)nc1.
What is the InChIKey of ethyl 2-[4-[(E)-1-morpholin-4-yl-4-phenylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxylate?
The InChIKey is RBGIPTVTTVGCKJ-CMDGGOBGSA-N. The full InChI is InChI=1S/C25H33N5O3/c1-2-33-24(31)22-18-26-25(27-19-22)30-12-10-29(11-13-30)23(20-28-14-16-32-17-15-28)9-8-21-6-4-3-5-7-21/h3-9,18-19,23H,2,10-17,20H2,1H3/b9-8+.
What are the key properties of ethyl 2-[4-[(E)-1-morpholin-4-yl-4-phenylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxylate?
ethyl 2-[4-[(E)-1-morpholin-4-yl-4-phenylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxylate has a molecular weight of 451.57 g/mol, XLogP of 2.19, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(E)-1-morpholin-4-yl-4-phenylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxylate is sourced from PubChem (CID 58450444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).