3-(2-chloro-6-fluorophenyl)-7-[3-methyl-4-[(2R)-2-methylpiperazin-1-yl]anilino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one

C24H24ClFN6OS — CID 138531543

IUPAC3-(2-chloro-6-fluorophenyl)-7-[3-methyl-4-[(2R)-2-methylpiperazin-1-yl]anilino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one
SMILESCc1cc(Nc2ncc3c(n2)SCN(c2c(F)cccc2Cl)C3=O)ccc1N1CCNC[C@H]1C
InChIInChI=1S/C24H24ClFN6OS/c1-14-10-16(6-7-20(14)31-9-8-27-11-15(31)2)29-24-28-12-17-22(30-24)34-13-32(23(17)33)21-18(25)4-3-5-19(21)26/h3-7,10,12,15,27H,8-9,11,13H2,1-2H3,(H,28,29,30)/t15-/m1/s1
InChIKeyLKPZEMRADOQOLO-OAHLLOKOSA-N
MW499.02 g/mol
LogP4.83
Rot. Bonds4

About 3-(2-chloro-6-fluorophenyl)-7-[3-methyl-4-[(2R)-2-methylpiperazin-1-yl]anilino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one

3-(2-chloro-6-fluorophenyl)-7-[3-methyl-4-[(2R)-2-methylpiperazin-1-yl]anilino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one (PubChem CID 138531543) has the molecular formula C24H24ClFN6OS and a molecular weight of 499.02 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-7-[3-methyl-4-[(2R)-2-methylpiperazin-1-yl]anilino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-7-[3-methyl-4-[(2R)-2-methylpiperazin-1-yl]anilino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one
PubChem CID138531543
Molecular FormulaC24H24ClFN6OS
Molecular Weight499.02 g/mol
Exact Mass498.14
IUPAC Name3-(2-chloro-6-fluorophenyl)-7-[3-methyl-4-[(2R)-2-methylpiperazin-1-yl]anilino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one
SMILESCc1cc(Nc2ncc3c(n2)SCN(c2c(F)cccc2Cl)C3=O)ccc1N1CCNC[C@H]1C
InChIInChI=1S/C24H24ClFN6OS/c1-14-10-16(6-7-20(14)31-9-8-27-11-15(31)2)29-24-28-12-17-22(30-24)34-13-32(23(17)33)21-18(25)4-3-5-19(21)26/h3-7,10,12,15,27H,8-9,11,13H2,1-2H3,(H,28,29,30)/t15-/m1/s1
InChIKeyLKPZEMRADOQOLO-OAHLLOKOSA-N
XLogP4.83
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.02
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-(2-chloro-6-fluorophenyl)-7-[3-methyl-4-[(2R)-2-methylpiperazin-1-yl]anilino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one 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 3-(2-chloro-6-fluorophenyl)-7-[3-methyl-4-[(2R)-2-methylpiperazin-1-yl]anilino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)-7-[3-methyl-4-[(2R)-2-methylpiperazin-1-yl]anilino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one (CID 138531543) is 3-(2-chloro-6-fluorophenyl)-7-[3-methyl-4-[(2R)-2-methylpiperazin-1-yl]anilino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one.
What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-7-[3-methyl-4-[(2R)-2-methylpiperazin-1-yl]anilino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-7-[3-methyl-4-[(2R)-2-methylpiperazin-1-yl]anilino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one is Cc1cc(Nc2ncc3c(n2)SCN(c2c(F)cccc2Cl)C3=O)ccc1N1CCNC[C@H]1C.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-7-[3-methyl-4-[(2R)-2-methylpiperazin-1-yl]anilino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one?
The InChIKey is LKPZEMRADOQOLO-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H24ClFN6OS/c1-14-10-16(6-7-20(14)31-9-8-27-11-15(31)2)29-24-28-12-17-22(30-24)34-13-32(23(17)33)21-18(25)4-3-5-19(21)26/h3-7,10,12,15,27H,8-9,11,13H2,1-2H3,(H,28,29,30)/t15-/m1/s1.
What are the key properties of 3-(2-chloro-6-fluorophenyl)-7-[3-methyl-4-[(2R)-2-methylpiperazin-1-yl]anilino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one?
3-(2-chloro-6-fluorophenyl)-7-[3-methyl-4-[(2R)-2-methylpiperazin-1-yl]anilino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one has a molecular weight of 499.02 g/mol, XLogP of 4.83, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-fluorophenyl)-7-[3-methyl-4-[(2R)-2-methylpiperazin-1-yl]anilino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one is sourced from PubChem (CID 138531543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).