benzyl 4-[4-[[2-(4-ethoxycarbonylphenyl)pyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate

C31H31N5O4 — CID 129245160

IUPACbenzyl 4-[4-[[2-(4-ethoxycarbonylphenyl)pyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate
SMILESCCOC(=O)c1ccc(-c2nccc(Nc3ccc(N4CCN(C(=O)OCc5ccccc5)CC4)cc3)n2)cc1
InChIInChI=1S/C31H31N5O4/c1-2-39-30(37)25-10-8-24(9-11-25)29-32-17-16-28(34-29)33-26-12-14-27(15-13-26)35-18-20-36(21-19-35)31(38)40-22-23-6-4-3-5-7-23/h3-17H,2,18-22H2,1H3,(H,32,33,34)
InChIKeyLUUSMNCROMZEBA-UHFFFAOYSA-N
MW537.62 g/mol
LogP5.52
Rot. Bonds8

About benzyl 4-[4-[[2-(4-ethoxycarbonylphenyl)pyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate

benzyl 4-[4-[[2-(4-ethoxycarbonylphenyl)pyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate (PubChem CID 129245160) has the molecular formula C31H31N5O4 and a molecular weight of 537.62 g/mol. Its IUPAC name is benzyl 4-[4-[[2-(4-ethoxycarbonylphenyl)pyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[4-[[2-(4-ethoxycarbonylphenyl)pyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate
PubChem CID129245160
Molecular FormulaC31H31N5O4
Molecular Weight537.62 g/mol
Exact Mass537.24
IUPAC Namebenzyl 4-[4-[[2-(4-ethoxycarbonylphenyl)pyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate
SMILESCCOC(=O)c1ccc(-c2nccc(Nc3ccc(N4CCN(C(=O)OCc5ccccc5)CC4)cc3)n2)cc1
InChIInChI=1S/C31H31N5O4/c1-2-39-30(37)25-10-8-24(9-11-25)29-32-17-16-28(34-29)33-26-12-14-27(15-13-26)35-18-20-36(21-19-35)31(38)40-22-23-6-4-3-5-7-23/h3-17H,2,18-22H2,1H3,(H,32,33,34)
InChIKeyLUUSMNCROMZEBA-UHFFFAOYSA-N
XLogP5.52
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.62
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[4-[[2-(4-ethoxycarbonylphenyl)pyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[4-[[2-(4-ethoxycarbonylphenyl)pyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate (CID 129245160) is benzyl 4-[4-[[2-(4-ethoxycarbonylphenyl)pyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[4-[[2-(4-ethoxycarbonylphenyl)pyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[4-[[2-(4-ethoxycarbonylphenyl)pyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate is CCOC(=O)c1ccc(-c2nccc(Nc3ccc(N4CCN(C(=O)OCc5ccccc5)CC4)cc3)n2)cc1.
What is the InChIKey of benzyl 4-[4-[[2-(4-ethoxycarbonylphenyl)pyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate?
The InChIKey is LUUSMNCROMZEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O4/c1-2-39-30(37)25-10-8-24(9-11-25)29-32-17-16-28(34-29)33-26-12-14-27(15-13-26)35-18-20-36(21-19-35)31(38)40-22-23-6-4-3-5-7-23/h3-17H,2,18-22H2,1H3,(H,32,33,34).
What are the key properties of benzyl 4-[4-[[2-(4-ethoxycarbonylphenyl)pyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate?
benzyl 4-[4-[[2-(4-ethoxycarbonylphenyl)pyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate has a molecular weight of 537.62 g/mol, XLogP of 5.52, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[4-[[2-(4-ethoxycarbonylphenyl)pyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 129245160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).