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

C23H21Cl2N5OS — CID 138521445

IUPAC3-(2,6-dichlorophenyl)-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(Cl)cccc3Cl)C4=O)ccc21
InChIInChI=1S/C23H21Cl2N5OS/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)
InChIKeyFZFHCPMWEBQBFC-UHFFFAOYSA-N
MW486.43 g/mol
LogP5.62
Rot. Bonds3

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

3-(2,6-dichlorophenyl)-7-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one (PubChem CID 138521445) has the molecular formula C23H21Cl2N5OS and a molecular weight of 486.43 g/mol. Its IUPAC name is 3-(2,6-dichlorophenyl)-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-(2,6-dichlorophenyl)-7-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one
PubChem CID138521445
Molecular FormulaC23H21Cl2N5OS
Molecular Weight486.43 g/mol
Exact Mass485.08
IUPAC Name3-(2,6-dichlorophenyl)-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(Cl)cccc3Cl)C4=O)ccc21
InChIInChI=1S/C23H21Cl2N5OS/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)
InChIKeyFZFHCPMWEBQBFC-UHFFFAOYSA-N
XLogP5.62
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.43
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-(2,6-dichlorophenyl)-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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Related Compounds

3-[2-chloro-6-(1-fluoro-2-methylpropan-2-yl)phenyl]-7-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one
CID 155201625
7-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-3-(2,4,6-trichlorophenyl)-2H-pyrimido[5,4-e][1,3]thiazin-4-one
CID 138531598
3-(2,6-dichlorophenyl)-7-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-7-ylamino)-2H-pyrimido[5,4-e][1,3]thiazin-4-one
CID 138530924
3-(2,6-dichlorophenyl)-7-[[6-(dimethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]amino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one
CID 138530926
3-(2,6-dichlorophenyl)-7-[(1-propan-2-yl-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one
CID 138531457
3-(2,6-dichlorophenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one
CID 138521494
7-[3-chloro-4-(piperazin-1-ylmethyl)anilino]-3-(2,6-dichlorophenyl)-2H-pyrimido[5,4-e][1,3]thiazin-4-one
CID 138531195
3-(2,5-dichlorophenyl)-7-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-2H-pyrimido[5,4-e][1,3]thiazin-4-one
CID 138531588
3-(2,6-dichlorophenyl)-7-[4-[4-(dimethylamino)phenyl]anilino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one
CID 138531144
3-(2,6-dichlorophenyl)-7-[(2-prop-2-enyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one
CID 138531057
7-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-3-(2,6-dichlorophenyl)-2H-pyrimido[5,4-e][1,3]thiazin-4-one
CID 138531386
N-[2-[7-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]acetamide
CID 138530864

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichlorophenyl)-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-(2,6-dichlorophenyl)-7-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one (CID 138521445) is 3-(2,6-dichlorophenyl)-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-(2,6-dichlorophenyl)-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-(2,6-dichlorophenyl)-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(Cl)cccc3Cl)C4=O)ccc21.
What is the InChIKey of 3-(2,6-dichlorophenyl)-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 FZFHCPMWEBQBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2N5OS/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-(2,6-dichlorophenyl)-7-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one?
3-(2,6-dichlorophenyl)-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 486.43 g/mol, XLogP of 5.62, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichlorophenyl)-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 138521445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).