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

C19H21ClF3N5 — CID 90819090

IUPAC9-chloro-2,3-dimethyl-5-(4-methylpiperazin-1-yl)-8-(trifluoromethyl)-3H-pyrimido[1,2-a]quinoxaline
SMILESCC1=CN2C(=NC1C)C(N1CCN(C)CC1)=Nc1cc(C(F)(F)F)c(Cl)cc12
InChIInChI=1S/C19H21ClF3N5/c1-11-10-28-16-9-14(20)13(19(21,22)23)8-15(16)25-17(18(28)24-12(11)2)27-6-4-26(3)5-7-27/h8-10,12H,4-7H2,1-3H3
InChIKeyGBNVDCMHMBXXMH-UHFFFAOYSA-N
MW411.86 g/mol
LogP4.16
Rot. Bonds

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

9-chloro-2,3-dimethyl-5-(4-methylpiperazin-1-yl)-8-(trifluoromethyl)-3H-pyrimido[1,2-a]quinoxaline (PubChem CID 90819090) has the molecular formula C19H21ClF3N5 and a molecular weight of 411.86 g/mol. Its IUPAC name is 9-chloro-2,3-dimethyl-5-(4-methylpiperazin-1-yl)-8-(trifluoromethyl)-3H-pyrimido[1,2-a]quinoxaline.

Molecular Properties

Compound Name9-chloro-2,3-dimethyl-5-(4-methylpiperazin-1-yl)-8-(trifluoromethyl)-3H-pyrimido[1,2-a]quinoxaline
PubChem CID90819090
Molecular FormulaC19H21ClF3N5
Molecular Weight411.86 g/mol
Exact Mass411.14
IUPAC Name9-chloro-2,3-dimethyl-5-(4-methylpiperazin-1-yl)-8-(trifluoromethyl)-3H-pyrimido[1,2-a]quinoxaline
SMILESCC1=CN2C(=NC1C)C(N1CCN(C)CC1)=Nc1cc(C(F)(F)F)c(Cl)cc12
InChIInChI=1S/C19H21ClF3N5/c1-11-10-28-16-9-14(20)13(19(21,22)23)8-15(16)25-17(18(28)24-12(11)2)27-6-4-26(3)5-7-27/h8-10,12H,4-7H2,1-3H3
InChIKeyGBNVDCMHMBXXMH-UHFFFAOYSA-N
XLogP4.16
TPSA34.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.86
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-2,3-dimethyl-5-(4-methylpiperazin-1-yl)-8-(trifluoromethyl)-3H-pyrimido[1,2-a]quinoxaline?
The IUPAC name of 9-chloro-2,3-dimethyl-5-(4-methylpiperazin-1-yl)-8-(trifluoromethyl)-3H-pyrimido[1,2-a]quinoxaline (CID 90819090) is 9-chloro-2,3-dimethyl-5-(4-methylpiperazin-1-yl)-8-(trifluoromethyl)-3H-pyrimido[1,2-a]quinoxaline.
What is the SMILES notation for 9-chloro-2,3-dimethyl-5-(4-methylpiperazin-1-yl)-8-(trifluoromethyl)-3H-pyrimido[1,2-a]quinoxaline?
The canonical SMILES for 9-chloro-2,3-dimethyl-5-(4-methylpiperazin-1-yl)-8-(trifluoromethyl)-3H-pyrimido[1,2-a]quinoxaline is CC1=CN2C(=NC1C)C(N1CCN(C)CC1)=Nc1cc(C(F)(F)F)c(Cl)cc12.
What is the InChIKey of 9-chloro-2,3-dimethyl-5-(4-methylpiperazin-1-yl)-8-(trifluoromethyl)-3H-pyrimido[1,2-a]quinoxaline?
The InChIKey is GBNVDCMHMBXXMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF3N5/c1-11-10-28-16-9-14(20)13(19(21,22)23)8-15(16)25-17(18(28)24-12(11)2)27-6-4-26(3)5-7-27/h8-10,12H,4-7H2,1-3H3.
What are the key properties of 9-chloro-2,3-dimethyl-5-(4-methylpiperazin-1-yl)-8-(trifluoromethyl)-3H-pyrimido[1,2-a]quinoxaline?
9-chloro-2,3-dimethyl-5-(4-methylpiperazin-1-yl)-8-(trifluoromethyl)-3H-pyrimido[1,2-a]quinoxaline has a molecular weight of 411.86 g/mol, XLogP of 4.16, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-2,3-dimethyl-5-(4-methylpiperazin-1-yl)-8-(trifluoromethyl)-3H-pyrimido[1,2-a]quinoxaline is sourced from PubChem (CID 90819090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).