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

C23H21Cl2N5OS — CID 155201665

IUPAC3-(2,6-dichlorophenyl)-2-methyl-7-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one
SMILESCC1Sc2nc(Nc3ccc4c(c3)CN(C)CC4)ncc2C(=O)N1c1c(Cl)cccc1Cl
InChIInChI=1S/C23H21Cl2N5OS/c1-13-30(20-18(24)4-3-5-19(20)25)22(31)17-11-26-23(28-21(17)32-13)27-16-7-6-14-8-9-29(2)12-15(14)10-16/h3-7,10-11,13H,8-9,12H2,1-2H3,(H,26,27,28)
InChIKeyZHQSAJBSEKPANW-UHFFFAOYSA-N
MW486.43 g/mol
LogP5.61
Rot. Bonds3

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

3-(2,6-dichlorophenyl)-2-methyl-7-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one (PubChem CID 155201665) has the molecular formula C23H21Cl2N5OS and a molecular weight of 486.43 g/mol. Its IUPAC name is 3-(2,6-dichlorophenyl)-2-methyl-7-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one.

Molecular Properties

Compound Name3-(2,6-dichlorophenyl)-2-methyl-7-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one
PubChem CID155201665
Molecular FormulaC23H21Cl2N5OS
Molecular Weight486.43 g/mol
Exact Mass485.08
IUPAC Name3-(2,6-dichlorophenyl)-2-methyl-7-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one
SMILESCC1Sc2nc(Nc3ccc4c(c3)CN(C)CC4)ncc2C(=O)N1c1c(Cl)cccc1Cl
InChIInChI=1S/C23H21Cl2N5OS/c1-13-30(20-18(24)4-3-5-19(20)25)22(31)17-11-26-23(28-21(17)32-13)27-16-7-6-14-8-9-29(2)12-15(14)10-16/h3-7,10-11,13H,8-9,12H2,1-2H3,(H,26,27,28)
InChIKeyZHQSAJBSEKPANW-UHFFFAOYSA-N
XLogP5.61
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.43
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(2,6-dichlorophenyl)-2-methyl-7-[(2-methyl-3,4-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-(2,6-dichlorophenyl)-2-methyl-7-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one?
The IUPAC name of 3-(2,6-dichlorophenyl)-2-methyl-7-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one (CID 155201665) is 3-(2,6-dichlorophenyl)-2-methyl-7-[(2-methyl-3,4-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)-2-methyl-7-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one?
The canonical SMILES for 3-(2,6-dichlorophenyl)-2-methyl-7-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one is CC1Sc2nc(Nc3ccc4c(c3)CN(C)CC4)ncc2C(=O)N1c1c(Cl)cccc1Cl.
What is the InChIKey of 3-(2,6-dichlorophenyl)-2-methyl-7-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one?
The InChIKey is ZHQSAJBSEKPANW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2N5OS/c1-13-30(20-18(24)4-3-5-19(20)25)22(31)17-11-26-23(28-21(17)32-13)27-16-7-6-14-8-9-29(2)12-15(14)10-16/h3-7,10-11,13H,8-9,12H2,1-2H3,(H,26,27,28).
What are the key properties of 3-(2,6-dichlorophenyl)-2-methyl-7-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one?
3-(2,6-dichlorophenyl)-2-methyl-7-[(2-methyl-3,4-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 5.61, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichlorophenyl)-2-methyl-7-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one is sourced from PubChem (CID 155201665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).