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

C24H23Cl2N5OS — CID 138531457

IUPAC3-(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
SMILESCC(C)C1NCCc2cc(Nc3ncc4c(n3)SCN(c3c(Cl)cccc3Cl)C4=O)ccc21
InChIInChI=1S/C24H23Cl2N5OS/c1-13(2)20-16-7-6-15(10-14(16)8-9-27-20)29-24-28-11-17-22(30-24)33-12-31(23(17)32)21-18(25)4-3-5-19(21)26/h3-7,10-11,13,20,27H,8-9,12H2,1-2H3,(H,28,29,30)
InChIKeyHGSCRSQLDIWPEJ-UHFFFAOYSA-N
MW500.46 g/mol
LogP6.08
Rot. Bonds4

About 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

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 (PubChem CID 138531457) has the molecular formula C24H23Cl2N5OS and a molecular weight of 500.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID138531457
Molecular FormulaC24H23Cl2N5OS
Molecular Weight500.46 g/mol
Exact Mass499.10
IUPAC Name3-(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
SMILESCC(C)C1NCCc2cc(Nc3ncc4c(n3)SCN(c3c(Cl)cccc3Cl)C4=O)ccc21
InChIInChI=1S/C24H23Cl2N5OS/c1-13(2)20-16-7-6-15(10-14(16)8-9-27-20)29-24-28-11-17-22(30-24)33-12-31(23(17)32)21-18(25)4-3-5-19(21)26/h3-7,10-11,13,20,27H,8-9,12H2,1-2H3,(H,28,29,30)
InChIKeyHGSCRSQLDIWPEJ-UHFFFAOYSA-N
XLogP6.08
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.46
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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-[[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-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one
CID 138521445
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
3-(2,6-dichlorophenyl)-7-[(1-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one
CID 155205481
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C1NCCc2cc(Nc3ncc4c(n3)SCN(c3c(Cl)cccc3Cl)C4=O)ccc21.
What is the InChIKey of 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?
The InChIKey is HGSCRSQLDIWPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2N5OS/c1-13(2)20-16-7-6-15(10-14(16)8-9-27-20)29-24-28-11-17-22(30-24)33-12-31(23(17)32)21-18(25)4-3-5-19(21)26/h3-7,10-11,13,20,27H,8-9,12H2,1-2H3,(H,28,29,30).
What are the key properties of 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?
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 has a molecular weight of 500.46 g/mol, XLogP of 6.08, 4 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-[(1-propan-2-yl-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one is sourced from PubChem (CID 138531457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).