4-[(Z)-[5-(4-bromophenyl)-6-hydroxy-3,6-dihydro-1,3,4-oxadiazin-2-ylidene]methoxy]-3,4-dihydro-1H-pyrimidin-2-one

C14H13BrN4O4 — CID 177416565

IUPAC4-[(Z)-[5-(4-bromophenyl)-6-hydroxy-3,6-dihydro-1,3,4-oxadiazin-2-ylidene]methoxy]-3,4-dihydro-1H-pyrimidin-2-one
SMILESO=C1NC=CC(O/C=C2/NN=C(c3ccc(Br)cc3)C(O)O2)N1
InChIInChI=1S/C14H13BrN4O4/c15-9-3-1-8(2-4-9)12-13(20)23-11(18-19-12)7-22-10-5-6-16-14(21)17-10/h1-7,10,13,18,20H,(H2,16,17,21)/b11-7-
InChIKeyWMCKADUOXWRWGQ-XFFZJAGNSA-N
MW381.19 g/mol
LogP1.06
Rot. Bonds3

About 4-[(Z)-[5-(4-bromophenyl)-6-hydroxy-3,6-dihydro-1,3,4-oxadiazin-2-ylidene]methoxy]-3,4-dihydro-1H-pyrimidin-2-one

4-[(Z)-[5-(4-bromophenyl)-6-hydroxy-3,6-dihydro-1,3,4-oxadiazin-2-ylidene]methoxy]-3,4-dihydro-1H-pyrimidin-2-one (PubChem CID 177416565) has the molecular formula C14H13BrN4O4 and a molecular weight of 381.19 g/mol. Its IUPAC name is 4-[(Z)-[5-(4-bromophenyl)-6-hydroxy-3,6-dihydro-1,3,4-oxadiazin-2-ylidene]methoxy]-3,4-dihydro-1H-pyrimidin-2-one.

Molecular Properties

Compound Name4-[(Z)-[5-(4-bromophenyl)-6-hydroxy-3,6-dihydro-1,3,4-oxadiazin-2-ylidene]methoxy]-3,4-dihydro-1H-pyrimidin-2-one
PubChem CID177416565
Molecular FormulaC14H13BrN4O4
Molecular Weight381.19 g/mol
Exact Mass380.01
IUPAC Name4-[(Z)-[5-(4-bromophenyl)-6-hydroxy-3,6-dihydro-1,3,4-oxadiazin-2-ylidene]methoxy]-3,4-dihydro-1H-pyrimidin-2-one
SMILESO=C1NC=CC(O/C=C2/NN=C(c3ccc(Br)cc3)C(O)O2)N1
InChIInChI=1S/C14H13BrN4O4/c15-9-3-1-8(2-4-9)12-13(20)23-11(18-19-12)7-22-10-5-6-16-14(21)17-10/h1-7,10,13,18,20H,(H2,16,17,21)/b11-7-
InChIKeyWMCKADUOXWRWGQ-XFFZJAGNSA-N
XLogP1.06
TPSA104.21 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.19
LogP ≤ 51.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[(Z)-[5-(4-bromophenyl)-6-hydroxy-3,6-dihydro-1,3,4-oxadiazin-2-ylidene]methoxy]-3,4-dihydro-1H-pyrimidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[5-(4-bromophenyl)-6-hydroxy-3,6-dihydro-1,3,4-oxadiazin-2-ylidene]methoxy]-3,4-dihydro-1H-pyrimidin-2-one?
The IUPAC name of 4-[(Z)-[5-(4-bromophenyl)-6-hydroxy-3,6-dihydro-1,3,4-oxadiazin-2-ylidene]methoxy]-3,4-dihydro-1H-pyrimidin-2-one (CID 177416565) is 4-[(Z)-[5-(4-bromophenyl)-6-hydroxy-3,6-dihydro-1,3,4-oxadiazin-2-ylidene]methoxy]-3,4-dihydro-1H-pyrimidin-2-one.
What is the SMILES notation for 4-[(Z)-[5-(4-bromophenyl)-6-hydroxy-3,6-dihydro-1,3,4-oxadiazin-2-ylidene]methoxy]-3,4-dihydro-1H-pyrimidin-2-one?
The canonical SMILES for 4-[(Z)-[5-(4-bromophenyl)-6-hydroxy-3,6-dihydro-1,3,4-oxadiazin-2-ylidene]methoxy]-3,4-dihydro-1H-pyrimidin-2-one is O=C1NC=CC(O/C=C2/NN=C(c3ccc(Br)cc3)C(O)O2)N1.
What is the InChIKey of 4-[(Z)-[5-(4-bromophenyl)-6-hydroxy-3,6-dihydro-1,3,4-oxadiazin-2-ylidene]methoxy]-3,4-dihydro-1H-pyrimidin-2-one?
The InChIKey is WMCKADUOXWRWGQ-XFFZJAGNSA-N. The full InChI is InChI=1S/C14H13BrN4O4/c15-9-3-1-8(2-4-9)12-13(20)23-11(18-19-12)7-22-10-5-6-16-14(21)17-10/h1-7,10,13,18,20H,(H2,16,17,21)/b11-7-.
What are the key properties of 4-[(Z)-[5-(4-bromophenyl)-6-hydroxy-3,6-dihydro-1,3,4-oxadiazin-2-ylidene]methoxy]-3,4-dihydro-1H-pyrimidin-2-one?
4-[(Z)-[5-(4-bromophenyl)-6-hydroxy-3,6-dihydro-1,3,4-oxadiazin-2-ylidene]methoxy]-3,4-dihydro-1H-pyrimidin-2-one has a molecular weight of 381.19 g/mol, XLogP of 1.06, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[5-(4-bromophenyl)-6-hydroxy-3,6-dihydro-1,3,4-oxadiazin-2-ylidene]methoxy]-3,4-dihydro-1H-pyrimidin-2-one is sourced from PubChem (CID 177416565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).