ethyl (E)-3-[3-[[[3-(pyrimidin-2-ylamino)benzoyl]amino]methyl]phenyl]prop-2-enoate

C23H22N4O3 — CID 70111029

IUPACethyl (E)-3-[3-[[[3-(pyrimidin-2-ylamino)benzoyl]amino]methyl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cccc(CNC(=O)c2cccc(Nc3ncccn3)c2)c1
InChIInChI=1S/C23H22N4O3/c1-2-30-21(28)11-10-17-6-3-7-18(14-17)16-26-22(29)19-8-4-9-20(15-19)27-23-24-12-5-13-25-23/h3-15H,2,16H2,1H3,(H,26,29)(H,24,25,27)/b11-10+
InChIKeyGGYACSHKKPAGEZ-ZHACJKMWSA-N
MW402.45 g/mol
LogP3.73
Rot. Bonds8

About ethyl (E)-3-[3-[[[3-(pyrimidin-2-ylamino)benzoyl]amino]methyl]phenyl]prop-2-enoate

ethyl (E)-3-[3-[[[3-(pyrimidin-2-ylamino)benzoyl]amino]methyl]phenyl]prop-2-enoate (PubChem CID 70111029) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is ethyl (E)-3-[3-[[[3-(pyrimidin-2-ylamino)benzoyl]amino]methyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[3-[[[3-(pyrimidin-2-ylamino)benzoyl]amino]methyl]phenyl]prop-2-enoate
PubChem CID70111029
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC Nameethyl (E)-3-[3-[[[3-(pyrimidin-2-ylamino)benzoyl]amino]methyl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cccc(CNC(=O)c2cccc(Nc3ncccn3)c2)c1
InChIInChI=1S/C23H22N4O3/c1-2-30-21(28)11-10-17-6-3-7-18(14-17)16-26-22(29)19-8-4-9-20(15-19)27-23-24-12-5-13-25-23/h3-15H,2,16H2,1H3,(H,26,29)(H,24,25,27)/b11-10+
InChIKeyGGYACSHKKPAGEZ-ZHACJKMWSA-N
XLogP3.73
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-[3-[[[3-(benzylcarbamoylamino)benzoyl]amino]methyl]phenyl]prop-2-enoate
CID 70109243
N-[(3-acetamidophenyl)methyl]-3-(pyrimidin-2-ylamino)benzamide
CID 39575052
N-methyl-3-[[[3-(pyrimidin-2-ylamino)benzoyl]amino]methyl]benzamide
CID 32919336
ethyl (E)-3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]prop-2-enoate
CID 59362824
methyl 3-[[4-[(3-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109304412
ethyl (E)-3-[4-[(3-acetamidobenzoyl)amino]phenyl]prop-2-enoate
CID 27902085
N-(pyridin-2-ylmethyl)-3-(pyrimidin-2-ylamino)benzamide
CID 31860864
methyl 3-[[4-[(3-methylphenyl)methylcarbamoyl]-2-pyridinyl]amino]benzoate
CID 109169805
N-methoxy-3-(pyrimidin-2-ylamino)benzamide
CID 38013437
methyl 3-(3-ethoxy-3-oxoprop-1-enyl)benzoate
CID 54092134
3-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoic acid
CID 10489084
N-[(3-ethoxyphenyl)methyl]-3-methylbenzamide
CID 28572765

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[3-[[[3-(pyrimidin-2-ylamino)benzoyl]amino]methyl]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[3-[[[3-(pyrimidin-2-ylamino)benzoyl]amino]methyl]phenyl]prop-2-enoate (CID 70111029) is ethyl (E)-3-[3-[[[3-(pyrimidin-2-ylamino)benzoyl]amino]methyl]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[3-[[[3-(pyrimidin-2-ylamino)benzoyl]amino]methyl]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[3-[[[3-(pyrimidin-2-ylamino)benzoyl]amino]methyl]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1cccc(CNC(=O)c2cccc(Nc3ncccn3)c2)c1.
What is the InChIKey of ethyl (E)-3-[3-[[[3-(pyrimidin-2-ylamino)benzoyl]amino]methyl]phenyl]prop-2-enoate?
The InChIKey is GGYACSHKKPAGEZ-ZHACJKMWSA-N. The full InChI is InChI=1S/C23H22N4O3/c1-2-30-21(28)11-10-17-6-3-7-18(14-17)16-26-22(29)19-8-4-9-20(15-19)27-23-24-12-5-13-25-23/h3-15H,2,16H2,1H3,(H,26,29)(H,24,25,27)/b11-10+.
What are the key properties of ethyl (E)-3-[3-[[[3-(pyrimidin-2-ylamino)benzoyl]amino]methyl]phenyl]prop-2-enoate?
ethyl (E)-3-[3-[[[3-(pyrimidin-2-ylamino)benzoyl]amino]methyl]phenyl]prop-2-enoate has a molecular weight of 402.45 g/mol, XLogP of 3.73, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[3-[[[3-(pyrimidin-2-ylamino)benzoyl]amino]methyl]phenyl]prop-2-enoate is sourced from PubChem (CID 70111029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).