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

C21H17Cl2N5OS — CID 138521461

IUPAC3-(2,6-dichlorophenyl)-7-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-2H-pyrimido[5,4-e][1,3]thiazin-4-one
SMILESO=C1c2cnc(Nc3ccc4c(c3)CCNC4)nc2SCN1c1c(Cl)cccc1Cl
InChIInChI=1S/C21H17Cl2N5OS/c22-16-2-1-3-17(23)18(16)28-11-30-19-15(20(28)29)10-25-21(27-19)26-14-5-4-13-9-24-7-6-12(13)8-14/h1-5,8,10,24H,6-7,9,11H2,(H,25,26,27)
InChIKeyWKRPHIFTUWFBRI-UHFFFAOYSA-N
MW458.37 g/mol
LogP4.88
Rot. Bonds3

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

3-(2,6-dichlorophenyl)-7-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-2H-pyrimido[5,4-e][1,3]thiazin-4-one (PubChem CID 138521461) has the molecular formula C21H17Cl2N5OS and a molecular weight of 458.37 g/mol. Its IUPAC name is 3-(2,6-dichlorophenyl)-7-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-2H-pyrimido[5,4-e][1,3]thiazin-4-one.

Molecular Properties

Compound Name3-(2,6-dichlorophenyl)-7-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-2H-pyrimido[5,4-e][1,3]thiazin-4-one
PubChem CID138521461
Molecular FormulaC21H17Cl2N5OS
Molecular Weight458.37 g/mol
Exact Mass457.05
IUPAC Name3-(2,6-dichlorophenyl)-7-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-2H-pyrimido[5,4-e][1,3]thiazin-4-one
SMILESO=C1c2cnc(Nc3ccc4c(c3)CCNC4)nc2SCN1c1c(Cl)cccc1Cl
InChIInChI=1S/C21H17Cl2N5OS/c22-16-2-1-3-17(23)18(16)28-11-30-19-15(20(28)29)10-25-21(27-19)26-14-5-4-13-9-24-7-6-12(13)8-14/h1-5,8,10,24H,6-7,9,11H2,(H,25,26,27)
InChIKeyWKRPHIFTUWFBRI-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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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichlorophenyl)-7-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-2H-pyrimido[5,4-e][1,3]thiazin-4-one?
The IUPAC name of 3-(2,6-dichlorophenyl)-7-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-2H-pyrimido[5,4-e][1,3]thiazin-4-one (CID 138521461) is 3-(2,6-dichlorophenyl)-7-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-2H-pyrimido[5,4-e][1,3]thiazin-4-one.
What is the SMILES notation for 3-(2,6-dichlorophenyl)-7-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-2H-pyrimido[5,4-e][1,3]thiazin-4-one?
The canonical SMILES for 3-(2,6-dichlorophenyl)-7-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-2H-pyrimido[5,4-e][1,3]thiazin-4-one is O=C1c2cnc(Nc3ccc4c(c3)CCNC4)nc2SCN1c1c(Cl)cccc1Cl.
What is the InChIKey of 3-(2,6-dichlorophenyl)-7-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-2H-pyrimido[5,4-e][1,3]thiazin-4-one?
The InChIKey is WKRPHIFTUWFBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N5OS/c22-16-2-1-3-17(23)18(16)28-11-30-19-15(20(28)29)10-25-21(27-19)26-14-5-4-13-9-24-7-6-12(13)8-14/h1-5,8,10,24H,6-7,9,11H2,(H,25,26,27).
What are the key properties of 3-(2,6-dichlorophenyl)-7-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-2H-pyrimido[5,4-e][1,3]thiazin-4-one?
3-(2,6-dichlorophenyl)-7-(1,2,3,4-tetrahydroisoquinolin-6-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-(2,6-dichlorophenyl)-7-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-2H-pyrimido[5,4-e][1,3]thiazin-4-one is sourced from PubChem (CID 138521461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).