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

C21H17Cl2N5OS — CID 138531588

IUPAC3-(2,5-dichlorophenyl)-7-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-2H-pyrimido[5,4-e][1,3]thiazin-4-one
SMILESO=C1c2cnc(Nc3ccc4c(c3)CNCC4)nc2SCN1c1cc(Cl)ccc1Cl
InChIInChI=1S/C21H17Cl2N5OS/c22-14-2-4-17(23)18(8-14)28-11-30-19-16(20(28)29)10-25-21(27-19)26-15-3-1-12-5-6-24-9-13(12)7-15/h1-4,7-8,10,24H,5-6,9,11H2,(H,25,26,27)
InChIKeyOYRYQNXHAXFMKJ-UHFFFAOYSA-N
MW458.37 g/mol
LogP4.88
Rot. Bonds3

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

3-(2,5-dichlorophenyl)-7-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-2H-pyrimido[5,4-e][1,3]thiazin-4-one (PubChem CID 138531588) has the molecular formula C21H17Cl2N5OS and a molecular weight of 458.37 g/mol. Its IUPAC name is 3-(2,5-dichlorophenyl)-7-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-2H-pyrimido[5,4-e][1,3]thiazin-4-one.

Molecular Properties

Compound Name3-(2,5-dichlorophenyl)-7-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-2H-pyrimido[5,4-e][1,3]thiazin-4-one
PubChem CID138531588
Molecular FormulaC21H17Cl2N5OS
Molecular Weight458.37 g/mol
Exact Mass457.05
IUPAC Name3-(2,5-dichlorophenyl)-7-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-2H-pyrimido[5,4-e][1,3]thiazin-4-one
SMILESO=C1c2cnc(Nc3ccc4c(c3)CNCC4)nc2SCN1c1cc(Cl)ccc1Cl
InChIInChI=1S/C21H17Cl2N5OS/c22-14-2-4-17(23)18(8-14)28-11-30-19-16(20(28)29)10-25-21(27-19)26-15-3-1-12-5-6-24-9-13(12)7-15/h1-4,7-8,10,24H,5-6,9,11H2,(H,25,26,27)
InChIKeyOYRYQNXHAXFMKJ-UHFFFAOYSA-N
XLogP4.88
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.37
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-[(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-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
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-[(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
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 3-(2,5-dichlorophenyl)-7-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-2H-pyrimido[5,4-e][1,3]thiazin-4-one?
The IUPAC name of 3-(2,5-dichlorophenyl)-7-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-2H-pyrimido[5,4-e][1,3]thiazin-4-one (CID 138531588) is 3-(2,5-dichlorophenyl)-7-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-2H-pyrimido[5,4-e][1,3]thiazin-4-one.
What is the SMILES notation for 3-(2,5-dichlorophenyl)-7-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-2H-pyrimido[5,4-e][1,3]thiazin-4-one?
The canonical SMILES for 3-(2,5-dichlorophenyl)-7-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-2H-pyrimido[5,4-e][1,3]thiazin-4-one is O=C1c2cnc(Nc3ccc4c(c3)CNCC4)nc2SCN1c1cc(Cl)ccc1Cl.
What is the InChIKey of 3-(2,5-dichlorophenyl)-7-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-2H-pyrimido[5,4-e][1,3]thiazin-4-one?
The InChIKey is OYRYQNXHAXFMKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N5OS/c22-14-2-4-17(23)18(8-14)28-11-30-19-16(20(28)29)10-25-21(27-19)26-15-3-1-12-5-6-24-9-13(12)7-15/h1-4,7-8,10,24H,5-6,9,11H2,(H,25,26,27).
What are the key properties of 3-(2,5-dichlorophenyl)-7-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-2H-pyrimido[5,4-e][1,3]thiazin-4-one?
3-(2,5-dichlorophenyl)-7-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-2H-pyrimido[5,4-e][1,3]thiazin-4-one has a molecular weight of 458.37 g/mol, XLogP of 4.88, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dichlorophenyl)-7-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-2H-pyrimido[5,4-e][1,3]thiazin-4-one is sourced from PubChem (CID 138531588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).