3-(2-chloro-6-fluorophenyl)-7-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one

C23H21ClFN5OS — CID 138521408

IUPAC3-(2-chloro-6-fluorophenyl)-7-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one
SMILESCC1(C)CNCc2cc(Nc3ncc4c(n3)SCN(c3c(F)cccc3Cl)C4=O)ccc21
InChIInChI=1S/C23H21ClFN5OS/c1-23(2)11-26-9-13-8-14(6-7-16(13)23)28-22-27-10-15-20(29-22)32-12-30(21(15)31)19-17(24)4-3-5-18(19)25/h3-8,10,26H,9,11-12H2,1-2H3,(H,27,28,29)
InChIKeyOSRSFOLBYWHRBR-UHFFFAOYSA-N
MW469.97 g/mol
LogP5.10
Rot. Bonds3

About 3-(2-chloro-6-fluorophenyl)-7-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one

3-(2-chloro-6-fluorophenyl)-7-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one (PubChem CID 138521408) has the molecular formula C23H21ClFN5OS and a molecular weight of 469.97 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-7-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-7-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one
PubChem CID138521408
Molecular FormulaC23H21ClFN5OS
Molecular Weight469.97 g/mol
Exact Mass469.11
IUPAC Name3-(2-chloro-6-fluorophenyl)-7-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one
SMILESCC1(C)CNCc2cc(Nc3ncc4c(n3)SCN(c3c(F)cccc3Cl)C4=O)ccc21
InChIInChI=1S/C23H21ClFN5OS/c1-23(2)11-26-9-13-8-14(6-7-16(13)23)28-22-27-10-15-20(29-22)32-12-30(21(15)31)19-17(24)4-3-5-18(19)25/h3-8,10,26H,9,11-12H2,1-2H3,(H,27,28,29)
InChIKeyOSRSFOLBYWHRBR-UHFFFAOYSA-N
XLogP5.10
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.97
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-(2-chloro-6-fluorophenyl)-7-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluorophenyl)-7-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)-7-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one (CID 138521408) is 3-(2-chloro-6-fluorophenyl)-7-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one.
What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-7-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-7-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one is CC1(C)CNCc2cc(Nc3ncc4c(n3)SCN(c3c(F)cccc3Cl)C4=O)ccc21.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-7-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one?
The InChIKey is OSRSFOLBYWHRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN5OS/c1-23(2)11-26-9-13-8-14(6-7-16(13)23)28-22-27-10-15-20(29-22)32-12-30(21(15)31)19-17(24)4-3-5-18(19)25/h3-8,10,26H,9,11-12H2,1-2H3,(H,27,28,29).
What are the key properties of 3-(2-chloro-6-fluorophenyl)-7-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one?
3-(2-chloro-6-fluorophenyl)-7-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one has a molecular weight of 469.97 g/mol, XLogP of 5.10, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-fluorophenyl)-7-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one is sourced from PubChem (CID 138521408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).