(E)-3-hydroxy-2-[(E)-pyrimidin-2-yliminomethyl]prop-2-enal

C8H7N3O2 — CID 137178792

IUPAC(E)-3-hydroxy-2-[(E)-pyrimidin-2-yliminomethyl]prop-2-enal
SMILESO=CC(/C=N/c1ncccn1)=C/O
InChIInChI=1S/C8H7N3O2/c12-5-7(6-13)4-11-8-9-2-1-3-10-8/h1-6,12H/b7-5+,11-4+
InChIKeyYOHVMXARSIRTPN-CDSIHSFESA-N
MW177.16 g/mol
LogP0.82
Rot. Bonds3

About (E)-3-hydroxy-2-[(E)-pyrimidin-2-yliminomethyl]prop-2-enal

(E)-3-hydroxy-2-[(E)-pyrimidin-2-yliminomethyl]prop-2-enal (PubChem CID 137178792) has the molecular formula C8H7N3O2 and a molecular weight of 177.16 g/mol. Its IUPAC name is (E)-3-hydroxy-2-[(E)-pyrimidin-2-yliminomethyl]prop-2-enal.

Molecular Properties

Compound Name(E)-3-hydroxy-2-[(E)-pyrimidin-2-yliminomethyl]prop-2-enal
PubChem CID137178792
Molecular FormulaC8H7N3O2
Molecular Weight177.16 g/mol
Exact Mass177.05
IUPAC Name(E)-3-hydroxy-2-[(E)-pyrimidin-2-yliminomethyl]prop-2-enal
SMILESO=CC(/C=N/c1ncccn1)=C/O
InChIInChI=1S/C8H7N3O2/c12-5-7(6-13)4-11-8-9-2-1-3-10-8/h1-6,12H/b7-5+,11-4+
InChIKeyYOHVMXARSIRTPN-CDSIHSFESA-N
XLogP0.82
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.16
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-hydroxy-2-[(E)-pyrimidin-2-yliminomethyl]prop-2-enal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-hydroxy-2-(pyridin-4-yliminomethyl)prop-2-enal
CID 137178791
(Z)-3-hydroxy-2-(7H-purin-6-yliminomethyl)prop-2-enal
CID 135538595
(Z)-3-hydroxy-2-(methyliminomethyl)prop-2-enal
CID 135412629
3-hydroxy-2-(methyliminomethyl)prop-2-enal
CID 137181184
(Z)-3-hydroxy-2-[(1-methyl-2-oxopyrimidin-4-yl)iminomethyl]prop-2-enal
CID 135940584
(E)-2-ethyl-N-pyrimidin-2-ylhex-2-en-1-imine
CID 40610634
4-(pyrimidin-2-yliminomethyl)benzene-1,2-diol
CID 3473364
(Z)-2-(3,3-dimethylpyrrolo[3,2-h]quinolin-2-yl)-3-hydroxyprop-2-enal
CID 135870726
(N-hydroxy-N'-pyrimidin-2-ylcarbamimidoyl)carbamic acid
CID 173035854
2-azabicyclo[4.1.0]hepta-1(6),2,4-triene;formic acid
CID 174744482
(Z)-2-pyrimidin-2-ylethenol
CID 162729567
2-methyl-6-[(E)-pyrimidin-2-yliminomethyl]phenol;trichlorotantalum
CID 135967215

Frequently Asked Questions

What is the IUPAC name of (E)-3-hydroxy-2-[(E)-pyrimidin-2-yliminomethyl]prop-2-enal?
The IUPAC name of (E)-3-hydroxy-2-[(E)-pyrimidin-2-yliminomethyl]prop-2-enal (CID 137178792) is (E)-3-hydroxy-2-[(E)-pyrimidin-2-yliminomethyl]prop-2-enal.
What is the SMILES notation for (E)-3-hydroxy-2-[(E)-pyrimidin-2-yliminomethyl]prop-2-enal?
The canonical SMILES for (E)-3-hydroxy-2-[(E)-pyrimidin-2-yliminomethyl]prop-2-enal is O=CC(/C=N/c1ncccn1)=C/O.
What is the InChIKey of (E)-3-hydroxy-2-[(E)-pyrimidin-2-yliminomethyl]prop-2-enal?
The InChIKey is YOHVMXARSIRTPN-CDSIHSFESA-N. The full InChI is InChI=1S/C8H7N3O2/c12-5-7(6-13)4-11-8-9-2-1-3-10-8/h1-6,12H/b7-5+,11-4+.
What are the key properties of (E)-3-hydroxy-2-[(E)-pyrimidin-2-yliminomethyl]prop-2-enal?
(E)-3-hydroxy-2-[(E)-pyrimidin-2-yliminomethyl]prop-2-enal has a molecular weight of 177.16 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-hydroxy-2-[(E)-pyrimidin-2-yliminomethyl]prop-2-enal is sourced from PubChem (CID 137178792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).