4-chloro-2-[(E)-2-phenylethenyl]-8H-pyrimido[5,4-b][1,4]oxazin-7-one

C14H10ClN3O2 — CID 59138887

IUPAC4-chloro-2-[(E)-2-phenylethenyl]-8H-pyrimido[5,4-b][1,4]oxazin-7-one
SMILESO=C1COc2c(Cl)nc(/C=C/c3ccccc3)nc2N1
InChIInChI=1S/C14H10ClN3O2/c15-13-12-14(18-11(19)8-20-12)17-10(16-13)7-6-9-4-2-1-3-5-9/h1-7H,8H2,(H,16,17,18,19)/b7-6+
InChIKeyCTXJTDFFIQHHMR-VOTSOKGWSA-N
MW287.71 g/mol
LogP2.63
Rot. Bonds2

About 4-chloro-2-[(E)-2-phenylethenyl]-8H-pyrimido[5,4-b][1,4]oxazin-7-one

4-chloro-2-[(E)-2-phenylethenyl]-8H-pyrimido[5,4-b][1,4]oxazin-7-one (PubChem CID 59138887) has the molecular formula C14H10ClN3O2 and a molecular weight of 287.71 g/mol. Its IUPAC name is 4-chloro-2-[(E)-2-phenylethenyl]-8H-pyrimido[5,4-b][1,4]oxazin-7-one.

Molecular Properties

Compound Name4-chloro-2-[(E)-2-phenylethenyl]-8H-pyrimido[5,4-b][1,4]oxazin-7-one
PubChem CID59138887
Molecular FormulaC14H10ClN3O2
Molecular Weight287.71 g/mol
Exact Mass287.05
IUPAC Name4-chloro-2-[(E)-2-phenylethenyl]-8H-pyrimido[5,4-b][1,4]oxazin-7-one
SMILESO=C1COc2c(Cl)nc(/C=C/c3ccccc3)nc2N1
InChIInChI=1S/C14H10ClN3O2/c15-13-12-14(18-11(19)8-20-12)17-10(16-13)7-6-9-4-2-1-3-5-9/h1-7H,8H2,(H,16,17,18,19)/b7-6+
InChIKeyCTXJTDFFIQHHMR-VOTSOKGWSA-N
XLogP2.63
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.71
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(E)-2-phenylethenyl]-8H-pyrimido[5,4-b][1,4]oxazin-7-one?
The IUPAC name of 4-chloro-2-[(E)-2-phenylethenyl]-8H-pyrimido[5,4-b][1,4]oxazin-7-one (CID 59138887) is 4-chloro-2-[(E)-2-phenylethenyl]-8H-pyrimido[5,4-b][1,4]oxazin-7-one.
What is the SMILES notation for 4-chloro-2-[(E)-2-phenylethenyl]-8H-pyrimido[5,4-b][1,4]oxazin-7-one?
The canonical SMILES for 4-chloro-2-[(E)-2-phenylethenyl]-8H-pyrimido[5,4-b][1,4]oxazin-7-one is O=C1COc2c(Cl)nc(/C=C/c3ccccc3)nc2N1.
What is the InChIKey of 4-chloro-2-[(E)-2-phenylethenyl]-8H-pyrimido[5,4-b][1,4]oxazin-7-one?
The InChIKey is CTXJTDFFIQHHMR-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H10ClN3O2/c15-13-12-14(18-11(19)8-20-12)17-10(16-13)7-6-9-4-2-1-3-5-9/h1-7H,8H2,(H,16,17,18,19)/b7-6+.
What are the key properties of 4-chloro-2-[(E)-2-phenylethenyl]-8H-pyrimido[5,4-b][1,4]oxazin-7-one?
4-chloro-2-[(E)-2-phenylethenyl]-8H-pyrimido[5,4-b][1,4]oxazin-7-one has a molecular weight of 287.71 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(E)-2-phenylethenyl]-8H-pyrimido[5,4-b][1,4]oxazin-7-one is sourced from PubChem (CID 59138887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).