4-hydroxy-3-[(2-pyridin-4-ylpyrimidin-4-yl)iminomethyl]pent-3-en-2-one

C15H14N4O2 — CID 137108180

IUPAC4-hydroxy-3-[(2-pyridin-4-ylpyrimidin-4-yl)iminomethyl]pent-3-en-2-one
SMILESCC(=O)C(/C=N/c1ccnc(-c2ccncc2)n1)=C(C)O
InChIInChI=1S/C15H14N4O2/c1-10(20)13(11(2)21)9-18-14-5-8-17-15(19-14)12-3-6-16-7-4-12/h3-9,20H,1-2H3/b13-10?,18-9+
InChIKeyXUDBPBDBIHEDAQ-QLJUFWIYSA-N
MW282.30 g/mol
LogP2.66
Rot. Bonds4

About 4-hydroxy-3-[(2-pyridin-4-ylpyrimidin-4-yl)iminomethyl]pent-3-en-2-one

4-hydroxy-3-[(2-pyridin-4-ylpyrimidin-4-yl)iminomethyl]pent-3-en-2-one (PubChem CID 137108180) has the molecular formula C15H14N4O2 and a molecular weight of 282.30 g/mol. Its IUPAC name is 4-hydroxy-3-[(2-pyridin-4-ylpyrimidin-4-yl)iminomethyl]pent-3-en-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[(2-pyridin-4-ylpyrimidin-4-yl)iminomethyl]pent-3-en-2-one
PubChem CID137108180
Molecular FormulaC15H14N4O2
Molecular Weight282.30 g/mol
Exact Mass282.11
IUPAC Name4-hydroxy-3-[(2-pyridin-4-ylpyrimidin-4-yl)iminomethyl]pent-3-en-2-one
SMILESCC(=O)C(/C=N/c1ccnc(-c2ccncc2)n1)=C(C)O
InChIInChI=1S/C15H14N4O2/c1-10(20)13(11(2)21)9-18-14-5-8-17-15(19-14)12-3-6-16-7-4-12/h3-9,20H,1-2H3/b13-10?,18-9+
InChIKeyXUDBPBDBIHEDAQ-QLJUFWIYSA-N
XLogP2.66
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(2-pyridin-4-ylpyrimidin-4-yl)iminomethyl]pent-3-en-2-one?
The IUPAC name of 4-hydroxy-3-[(2-pyridin-4-ylpyrimidin-4-yl)iminomethyl]pent-3-en-2-one (CID 137108180) is 4-hydroxy-3-[(2-pyridin-4-ylpyrimidin-4-yl)iminomethyl]pent-3-en-2-one.
What is the SMILES notation for 4-hydroxy-3-[(2-pyridin-4-ylpyrimidin-4-yl)iminomethyl]pent-3-en-2-one?
The canonical SMILES for 4-hydroxy-3-[(2-pyridin-4-ylpyrimidin-4-yl)iminomethyl]pent-3-en-2-one is CC(=O)C(/C=N/c1ccnc(-c2ccncc2)n1)=C(C)O.
What is the InChIKey of 4-hydroxy-3-[(2-pyridin-4-ylpyrimidin-4-yl)iminomethyl]pent-3-en-2-one?
The InChIKey is XUDBPBDBIHEDAQ-QLJUFWIYSA-N. The full InChI is InChI=1S/C15H14N4O2/c1-10(20)13(11(2)21)9-18-14-5-8-17-15(19-14)12-3-6-16-7-4-12/h3-9,20H,1-2H3/b13-10?,18-9+.
What are the key properties of 4-hydroxy-3-[(2-pyridin-4-ylpyrimidin-4-yl)iminomethyl]pent-3-en-2-one?
4-hydroxy-3-[(2-pyridin-4-ylpyrimidin-4-yl)iminomethyl]pent-3-en-2-one has a molecular weight of 282.30 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(2-pyridin-4-ylpyrimidin-4-yl)iminomethyl]pent-3-en-2-one is sourced from PubChem (CID 137108180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).