2-chloro-8-[(3E)-3-ethenyl-2-methylhexa-3,5-dien-2-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazine

C15H18ClN3O — CID 144841212

IUPAC2-chloro-8-[(3E)-3-ethenyl-2-methylhexa-3,5-dien-2-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazine
SMILESC=C/C=C(\C=C)C(C)(C)N1CCOc2cnc(Cl)nc21
InChIInChI=1S/C15H18ClN3O/c1-5-7-11(6-2)15(3,4)19-8-9-20-12-10-17-14(16)18-13(12)19/h5-7,10H,1-2,8-9H2,3-4H3/b11-7+
InChIKeySHRAIHJFYPCDMX-YRNVUSSQSA-N
MW291.78 g/mol
LogP3.41
Rot. Bonds4

About 2-chloro-8-[(3E)-3-ethenyl-2-methylhexa-3,5-dien-2-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazine

2-chloro-8-[(3E)-3-ethenyl-2-methylhexa-3,5-dien-2-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazine (PubChem CID 144841212) has the molecular formula C15H18ClN3O and a molecular weight of 291.78 g/mol. Its IUPAC name is 2-chloro-8-[(3E)-3-ethenyl-2-methylhexa-3,5-dien-2-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazine.

Molecular Properties

Compound Name2-chloro-8-[(3E)-3-ethenyl-2-methylhexa-3,5-dien-2-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazine
PubChem CID144841212
Molecular FormulaC15H18ClN3O
Molecular Weight291.78 g/mol
Exact Mass291.11
IUPAC Name2-chloro-8-[(3E)-3-ethenyl-2-methylhexa-3,5-dien-2-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazine
SMILESC=C/C=C(\C=C)C(C)(C)N1CCOc2cnc(Cl)nc21
InChIInChI=1S/C15H18ClN3O/c1-5-7-11(6-2)15(3,4)19-8-9-20-12-10-17-14(16)18-13(12)19/h5-7,10H,1-2,8-9H2,3-4H3/b11-7+
InChIKeySHRAIHJFYPCDMX-YRNVUSSQSA-N
XLogP3.41
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-chloro-8-[(3E)-3-ethenyl-2-methylhexa-3,5-dien-2-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-8-[(3E)-3-ethenyl-2-methylhexa-3,5-dien-2-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazine?
The IUPAC name of 2-chloro-8-[(3E)-3-ethenyl-2-methylhexa-3,5-dien-2-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazine (CID 144841212) is 2-chloro-8-[(3E)-3-ethenyl-2-methylhexa-3,5-dien-2-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazine.
What is the SMILES notation for 2-chloro-8-[(3E)-3-ethenyl-2-methylhexa-3,5-dien-2-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazine?
The canonical SMILES for 2-chloro-8-[(3E)-3-ethenyl-2-methylhexa-3,5-dien-2-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazine is C=C/C=C(\C=C)C(C)(C)N1CCOc2cnc(Cl)nc21.
What is the InChIKey of 2-chloro-8-[(3E)-3-ethenyl-2-methylhexa-3,5-dien-2-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazine?
The InChIKey is SHRAIHJFYPCDMX-YRNVUSSQSA-N. The full InChI is InChI=1S/C15H18ClN3O/c1-5-7-11(6-2)15(3,4)19-8-9-20-12-10-17-14(16)18-13(12)19/h5-7,10H,1-2,8-9H2,3-4H3/b11-7+.
What are the key properties of 2-chloro-8-[(3E)-3-ethenyl-2-methylhexa-3,5-dien-2-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazine?
2-chloro-8-[(3E)-3-ethenyl-2-methylhexa-3,5-dien-2-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazine has a molecular weight of 291.78 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-8-[(3E)-3-ethenyl-2-methylhexa-3,5-dien-2-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazine is sourced from PubChem (CID 144841212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).