(E)-3-[2-(pyrimidin-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid

C13H10N4O3 — CID 107525691

IUPAC(E)-3-[2-(pyrimidin-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccnc1C(=O)Nc1ncccn1
InChIInChI=1S/C13H10N4O3/c18-10(19)5-4-9-3-1-6-14-11(9)12(20)17-13-15-7-2-8-16-13/h1-8H,(H,18,19)(H,15,16,17,20)/b5-4+
InChIKeyQDJANYQHXBTLRR-SNAWJCMRSA-N
MW270.25 g/mol
LogP1.22
Rot. Bonds4

About (E)-3-[2-(pyrimidin-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid

(E)-3-[2-(pyrimidin-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid (PubChem CID 107525691) has the molecular formula C13H10N4O3 and a molecular weight of 270.25 g/mol. Its IUPAC name is (E)-3-[2-(pyrimidin-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(pyrimidin-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
PubChem CID107525691
Molecular FormulaC13H10N4O3
Molecular Weight270.25 g/mol
Exact Mass270.08
IUPAC Name(E)-3-[2-(pyrimidin-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccnc1C(=O)Nc1ncccn1
InChIInChI=1S/C13H10N4O3/c18-10(19)5-4-9-3-1-6-14-11(9)12(20)17-13-15-7-2-8-16-13/h1-8H,(H,18,19)(H,15,16,17,20)/b5-4+
InChIKeyQDJANYQHXBTLRR-SNAWJCMRSA-N
XLogP1.22
TPSA105.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-(pyridazin-3-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 107526082
(E)-3-[2-(propylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 107525731
(E)-3-[2-[(3-amino-3-oxopropyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 107525694
(E)-but-2-enedioic acid;N-pyrimidin-2-ylbenzamide
CID 162326925
(E)-3-[2-[[2-(ethylamino)-2-oxoethyl]carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 107525657
(E)-3-[2-(3,3,3-trifluoropropylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 107525886
(E)-3-[2-(piperidin-1-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 107526001
(E)-3-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 107642904
(E)-3-[2-(cyclobutylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 107525658
(E)-3-[2-[(4-methylpiperazin-1-yl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 107526002
(E)-3-[2-[(1-methylcyclopentyl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 107525906
(E)-3-[2-[(2-methylpyrazol-3-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 107525892

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(pyrimidin-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(pyrimidin-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid (CID 107525691) is (E)-3-[2-(pyrimidin-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(pyrimidin-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(pyrimidin-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid is O=C(O)/C=C/c1cccnc1C(=O)Nc1ncccn1.
What is the InChIKey of (E)-3-[2-(pyrimidin-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid?
The InChIKey is QDJANYQHXBTLRR-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H10N4O3/c18-10(19)5-4-9-3-1-6-14-11(9)12(20)17-13-15-7-2-8-16-13/h1-8H,(H,18,19)(H,15,16,17,20)/b5-4+.
What are the key properties of (E)-3-[2-(pyrimidin-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid?
(E)-3-[2-(pyrimidin-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid has a molecular weight of 270.25 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(pyrimidin-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 107525691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).