3-(2,6-difluorophenyl)-7-(4-piperazin-1-ylanilino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one

C22H20F2N6O2 — CID 138521464

IUPAC3-(2,6-difluorophenyl)-7-(4-piperazin-1-ylanilino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one
SMILESO=C1c2cnc(Nc3ccc(N4CCNCC4)cc3)nc2OCN1c1c(F)cccc1F
InChIInChI=1S/C22H20F2N6O2/c23-17-2-1-3-18(24)19(17)30-13-32-20-16(21(30)31)12-26-22(28-20)27-14-4-6-15(7-5-14)29-10-8-25-9-11-29/h1-7,12,25H,8-11,13H2,(H,26,27,28)
InChIKeyWWRYBVUYBDYRPB-UHFFFAOYSA-N
MW438.44 g/mol
LogP2.90
Rot. Bonds4

About 3-(2,6-difluorophenyl)-7-(4-piperazin-1-ylanilino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one

3-(2,6-difluorophenyl)-7-(4-piperazin-1-ylanilino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one (PubChem CID 138521464) has the molecular formula C22H20F2N6O2 and a molecular weight of 438.44 g/mol. Its IUPAC name is 3-(2,6-difluorophenyl)-7-(4-piperazin-1-ylanilino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one.

Molecular Properties

Compound Name3-(2,6-difluorophenyl)-7-(4-piperazin-1-ylanilino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one
PubChem CID138521464
Molecular FormulaC22H20F2N6O2
Molecular Weight438.44 g/mol
Exact Mass438.16
IUPAC Name3-(2,6-difluorophenyl)-7-(4-piperazin-1-ylanilino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one
SMILESO=C1c2cnc(Nc3ccc(N4CCNCC4)cc3)nc2OCN1c1c(F)cccc1F
InChIInChI=1S/C22H20F2N6O2/c23-17-2-1-3-18(24)19(17)30-13-32-20-16(21(30)31)12-26-22(28-20)27-14-4-6-15(7-5-14)29-10-8-25-9-11-29/h1-7,12,25H,8-11,13H2,(H,26,27,28)
InChIKeyWWRYBVUYBDYRPB-UHFFFAOYSA-N
XLogP2.90
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-difluorophenyl)-7-(4-piperazin-1-ylanilino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one?
The IUPAC name of 3-(2,6-difluorophenyl)-7-(4-piperazin-1-ylanilino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one (CID 138521464) is 3-(2,6-difluorophenyl)-7-(4-piperazin-1-ylanilino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one.
What is the SMILES notation for 3-(2,6-difluorophenyl)-7-(4-piperazin-1-ylanilino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one?
The canonical SMILES for 3-(2,6-difluorophenyl)-7-(4-piperazin-1-ylanilino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one is O=C1c2cnc(Nc3ccc(N4CCNCC4)cc3)nc2OCN1c1c(F)cccc1F.
What is the InChIKey of 3-(2,6-difluorophenyl)-7-(4-piperazin-1-ylanilino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one?
The InChIKey is WWRYBVUYBDYRPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N6O2/c23-17-2-1-3-18(24)19(17)30-13-32-20-16(21(30)31)12-26-22(28-20)27-14-4-6-15(7-5-14)29-10-8-25-9-11-29/h1-7,12,25H,8-11,13H2,(H,26,27,28).
What are the key properties of 3-(2,6-difluorophenyl)-7-(4-piperazin-1-ylanilino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one?
3-(2,6-difluorophenyl)-7-(4-piperazin-1-ylanilino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one has a molecular weight of 438.44 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-difluorophenyl)-7-(4-piperazin-1-ylanilino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one is sourced from PubChem (CID 138521464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).