(E)-but-2-enedioic acid;N-pyrimidin-2-ylbenzamide

C15H13N3O5 — CID 162326925

IUPAC(E)-but-2-enedioic acid;N-pyrimidin-2-ylbenzamide
SMILESO=C(Nc1ncccn1)c1ccccc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C11H9N3O.C4H4O4/c15-10(9-5-2-1-3-6-9)14-11-12-7-4-8-13-11;5-3(6)1-2-4(7)8/h1-8H,(H,12,13,14,15);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyOKSYJUUUHJZMSY-WLHGVMLRSA-N
MW315.29 g/mol
LogP1.44
Rot. Bonds4

About (E)-but-2-enedioic acid;N-pyrimidin-2-ylbenzamide

(E)-but-2-enedioic acid;N-pyrimidin-2-ylbenzamide (PubChem CID 162326925) has the molecular formula C15H13N3O5 and a molecular weight of 315.29 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;N-pyrimidin-2-ylbenzamide.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;N-pyrimidin-2-ylbenzamide
PubChem CID162326925
Molecular FormulaC15H13N3O5
Molecular Weight315.29 g/mol
Exact Mass315.09
IUPAC Name(E)-but-2-enedioic acid;N-pyrimidin-2-ylbenzamide
SMILESO=C(Nc1ncccn1)c1ccccc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C11H9N3O.C4H4O4/c15-10(9-5-2-1-3-6-9)14-11-12-7-4-8-13-11;5-3(6)1-2-4(7)8/h1-8H,(H,12,13,14,15);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyOKSYJUUUHJZMSY-WLHGVMLRSA-N
XLogP1.44
TPSA129.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-pyrimidin-2-ylbenzamide
CID 638481
N-pyrimidin-2-ylbenzamide;silver
CID 175574792
(E)-3-[2-(pyrimidin-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 107525691
4-fluoro-N-pyrimidin-2-ylbenzamide
CID 797393
N-(5-phenylpyrimidin-2-yl)benzamide
CID 71415986
(E)-but-2-enedioic acid;2-pyridin-2-ylpyridine
CID 139063802
pyrazine;N-pyridin-2-ylbenzamide
CID 158820949
2,3-diphenyl-N-pyrimidin-2-ylprop-2-enamide
CID 4121626
bis(azepin-2-one);bis((E)-but-2-enedioic acid)
CID 67657708
N-pyrimidin-2-yl-2H-benzotriazole-5-carboxamide
CID 29368084
N-[2-(pyrimidin-2-ylamino)ethyl]benzamide
CID 31658784
5-phenyl-N-pyrimidin-2-ylpyridine-2-carboxamide
CID 110683610

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;N-pyrimidin-2-ylbenzamide?
The IUPAC name of (E)-but-2-enedioic acid;N-pyrimidin-2-ylbenzamide (CID 162326925) is (E)-but-2-enedioic acid;N-pyrimidin-2-ylbenzamide.
What is the SMILES notation for (E)-but-2-enedioic acid;N-pyrimidin-2-ylbenzamide?
The canonical SMILES for (E)-but-2-enedioic acid;N-pyrimidin-2-ylbenzamide is O=C(Nc1ncccn1)c1ccccc1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;N-pyrimidin-2-ylbenzamide?
The InChIKey is OKSYJUUUHJZMSY-WLHGVMLRSA-N. The full InChI is InChI=1S/C11H9N3O.C4H4O4/c15-10(9-5-2-1-3-6-9)14-11-12-7-4-8-13-11;5-3(6)1-2-4(7)8/h1-8H,(H,12,13,14,15);1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;N-pyrimidin-2-ylbenzamide?
(E)-but-2-enedioic acid;N-pyrimidin-2-ylbenzamide has a molecular weight of 315.29 g/mol, XLogP of 1.44, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;N-pyrimidin-2-ylbenzamide is sourced from PubChem (CID 162326925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).