7-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-3-(2,4,6-trichlorophenyl)-2H-pyrimido[5,4-e][1,3]thiazin-4-one

C21H16Cl3N5OS — CID 138531598

IUPAC7-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-3-(2,4,6-trichlorophenyl)-2H-pyrimido[5,4-e][1,3]thiazin-4-one
SMILESO=C1c2cnc(Nc3ccc4c(c3)CNCC4)nc2SCN1c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C21H16Cl3N5OS/c22-13-6-16(23)18(17(24)7-13)29-10-31-19-15(20(29)30)9-26-21(28-19)27-14-2-1-11-3-4-25-8-12(11)5-14/h1-2,5-7,9,25H,3-4,8,10H2,(H,26,27,28)
InChIKeyOQULCJTWHOTHGM-UHFFFAOYSA-N
MW492.82 g/mol
LogP5.54
Rot. Bonds3

About 7-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-3-(2,4,6-trichlorophenyl)-2H-pyrimido[5,4-e][1,3]thiazin-4-one

7-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-3-(2,4,6-trichlorophenyl)-2H-pyrimido[5,4-e][1,3]thiazin-4-one (PubChem CID 138531598) has the molecular formula C21H16Cl3N5OS and a molecular weight of 492.82 g/mol. Its IUPAC name is 7-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-3-(2,4,6-trichlorophenyl)-2H-pyrimido[5,4-e][1,3]thiazin-4-one.

Molecular Properties

Compound Name7-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-3-(2,4,6-trichlorophenyl)-2H-pyrimido[5,4-e][1,3]thiazin-4-one
PubChem CID138531598
Molecular FormulaC21H16Cl3N5OS
Molecular Weight492.82 g/mol
Exact Mass491.01
IUPAC Name7-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-3-(2,4,6-trichlorophenyl)-2H-pyrimido[5,4-e][1,3]thiazin-4-one
SMILESO=C1c2cnc(Nc3ccc4c(c3)CNCC4)nc2SCN1c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C21H16Cl3N5OS/c22-13-6-16(23)18(17(24)7-13)29-10-31-19-15(20(29)30)9-26-21(28-19)27-14-2-1-11-3-4-25-8-12(11)5-14/h1-2,5-7,9,25H,3-4,8,10H2,(H,26,27,28)
InChIKeyOQULCJTWHOTHGM-UHFFFAOYSA-N
XLogP5.54
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.82
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one
CID 138521445
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-(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
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-[(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)-2,2-dimethyl-7-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimido[5,4-e][1,3]thiazin-4-one
CID 164779212
7-[3-chloro-4-(piperazin-1-ylmethyl)anilino]-3-(2,6-dichlorophenyl)-2H-pyrimido[5,4-e][1,3]thiazin-4-one
CID 138531195
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
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
3-(2,6-dichlorophenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one
CID 138521494

Frequently Asked Questions

What is the IUPAC name of 7-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-3-(2,4,6-trichlorophenyl)-2H-pyrimido[5,4-e][1,3]thiazin-4-one?
The IUPAC name of 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) is 7-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-3-(2,4,6-trichlorophenyl)-2H-pyrimido[5,4-e][1,3]thiazin-4-one.
What is the SMILES notation for 7-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-3-(2,4,6-trichlorophenyl)-2H-pyrimido[5,4-e][1,3]thiazin-4-one?
The canonical SMILES for 7-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-3-(2,4,6-trichlorophenyl)-2H-pyrimido[5,4-e][1,3]thiazin-4-one is O=C1c2cnc(Nc3ccc4c(c3)CNCC4)nc2SCN1c1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of 7-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-3-(2,4,6-trichlorophenyl)-2H-pyrimido[5,4-e][1,3]thiazin-4-one?
The InChIKey is OQULCJTWHOTHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl3N5OS/c22-13-6-16(23)18(17(24)7-13)29-10-31-19-15(20(29)30)9-26-21(28-19)27-14-2-1-11-3-4-25-8-12(11)5-14/h1-2,5-7,9,25H,3-4,8,10H2,(H,26,27,28).
What are the key properties of 7-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-3-(2,4,6-trichlorophenyl)-2H-pyrimido[5,4-e][1,3]thiazin-4-one?
7-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-3-(2,4,6-trichlorophenyl)-2H-pyrimido[5,4-e][1,3]thiazin-4-one has a molecular weight of 492.82 g/mol, XLogP of 5.54, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-3-(2,4,6-trichlorophenyl)-2H-pyrimido[5,4-e][1,3]thiazin-4-one is sourced from PubChem (CID 138531598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).