8-bromo-9-fluoro-2,3-dimethyl-5-(4-methylpiperazin-1-yl)-3H-pyrimido[1,2-a]quinoxaline

C18H21BrFN5 — CID 91378649

IUPAC8-bromo-9-fluoro-2,3-dimethyl-5-(4-methylpiperazin-1-yl)-3H-pyrimido[1,2-a]quinoxaline
SMILESCC1=CN2C(=NC1C)C(N1CCN(C)CC1)=Nc1cc(Br)c(F)cc12
InChIInChI=1S/C18H21BrFN5/c1-11-10-25-16-9-14(20)13(19)8-15(16)22-17(18(25)21-12(11)2)24-6-4-23(3)5-7-24/h8-10,12H,4-7H2,1-3H3
InChIKeyKPZRIXSVHKDCKH-UHFFFAOYSA-N
MW406.30 g/mol
LogP3.39
Rot. Bonds

About 8-bromo-9-fluoro-2,3-dimethyl-5-(4-methylpiperazin-1-yl)-3H-pyrimido[1,2-a]quinoxaline

8-bromo-9-fluoro-2,3-dimethyl-5-(4-methylpiperazin-1-yl)-3H-pyrimido[1,2-a]quinoxaline (PubChem CID 91378649) has the molecular formula C18H21BrFN5 and a molecular weight of 406.30 g/mol. Its IUPAC name is 8-bromo-9-fluoro-2,3-dimethyl-5-(4-methylpiperazin-1-yl)-3H-pyrimido[1,2-a]quinoxaline.

Molecular Properties

Compound Name8-bromo-9-fluoro-2,3-dimethyl-5-(4-methylpiperazin-1-yl)-3H-pyrimido[1,2-a]quinoxaline
PubChem CID91378649
Molecular FormulaC18H21BrFN5
Molecular Weight406.30 g/mol
Exact Mass405.10
IUPAC Name8-bromo-9-fluoro-2,3-dimethyl-5-(4-methylpiperazin-1-yl)-3H-pyrimido[1,2-a]quinoxaline
SMILESCC1=CN2C(=NC1C)C(N1CCN(C)CC1)=Nc1cc(Br)c(F)cc12
InChIInChI=1S/C18H21BrFN5/c1-11-10-25-16-9-14(20)13(19)8-15(16)22-17(18(25)21-12(11)2)24-6-4-23(3)5-7-24/h8-10,12H,4-7H2,1-3H3
InChIKeyKPZRIXSVHKDCKH-UHFFFAOYSA-N
XLogP3.39
TPSA34.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.30
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-9-fluoro-2,3-dimethyl-5-(4-methylpiperazin-1-yl)-3H-pyrimido[1,2-a]quinoxaline?
The IUPAC name of 8-bromo-9-fluoro-2,3-dimethyl-5-(4-methylpiperazin-1-yl)-3H-pyrimido[1,2-a]quinoxaline (CID 91378649) is 8-bromo-9-fluoro-2,3-dimethyl-5-(4-methylpiperazin-1-yl)-3H-pyrimido[1,2-a]quinoxaline.
What is the SMILES notation for 8-bromo-9-fluoro-2,3-dimethyl-5-(4-methylpiperazin-1-yl)-3H-pyrimido[1,2-a]quinoxaline?
The canonical SMILES for 8-bromo-9-fluoro-2,3-dimethyl-5-(4-methylpiperazin-1-yl)-3H-pyrimido[1,2-a]quinoxaline is CC1=CN2C(=NC1C)C(N1CCN(C)CC1)=Nc1cc(Br)c(F)cc12.
What is the InChIKey of 8-bromo-9-fluoro-2,3-dimethyl-5-(4-methylpiperazin-1-yl)-3H-pyrimido[1,2-a]quinoxaline?
The InChIKey is KPZRIXSVHKDCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrFN5/c1-11-10-25-16-9-14(20)13(19)8-15(16)22-17(18(25)21-12(11)2)24-6-4-23(3)5-7-24/h8-10,12H,4-7H2,1-3H3.
What are the key properties of 8-bromo-9-fluoro-2,3-dimethyl-5-(4-methylpiperazin-1-yl)-3H-pyrimido[1,2-a]quinoxaline?
8-bromo-9-fluoro-2,3-dimethyl-5-(4-methylpiperazin-1-yl)-3H-pyrimido[1,2-a]quinoxaline has a molecular weight of 406.30 g/mol, XLogP of 3.39, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-9-fluoro-2,3-dimethyl-5-(4-methylpiperazin-1-yl)-3H-pyrimido[1,2-a]quinoxaline is sourced from PubChem (CID 91378649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).