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

C23H21ClFN5OS — CID 164779212

IUPAC3-(2-chloro-6-fluorophenyl)-2,2-dimethyl-7-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimido[5,4-e][1,3]thiazin-4-one
SMILESCC1(C)Sc2nc(Nc3ccc4c(c3)CNCC4)ncc2C(=O)N1c1c(F)cccc1Cl
InChIInChI=1S/C23H21ClFN5OS/c1-23(2)30(19-17(24)4-3-5-18(19)25)21(31)16-12-27-22(29-20(16)32-23)28-15-7-6-13-8-9-26-11-14(13)10-15/h3-7,10,12,26H,8-9,11H2,1-2H3,(H,27,28,29)
InChIKeyGJOBHHHMLMYKJX-UHFFFAOYSA-N
MW469.97 g/mol
LogP5.15
Rot. Bonds3

About 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

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 (PubChem CID 164779212) has the molecular formula C23H21ClFN5OS and a molecular weight of 469.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-2,2-dimethyl-7-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimido[5,4-e][1,3]thiazin-4-one
PubChem CID164779212
Molecular FormulaC23H21ClFN5OS
Molecular Weight469.97 g/mol
Exact Mass469.11
IUPAC Name3-(2-chloro-6-fluorophenyl)-2,2-dimethyl-7-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimido[5,4-e][1,3]thiazin-4-one
SMILESCC1(C)Sc2nc(Nc3ccc4c(c3)CNCC4)ncc2C(=O)N1c1c(F)cccc1Cl
InChIInChI=1S/C23H21ClFN5OS/c1-23(2)30(19-17(24)4-3-5-18(19)25)21(31)16-12-27-22(29-20(16)32-23)28-15-7-6-13-8-9-26-11-14(13)10-15/h3-7,10,12,26H,8-9,11H2,1-2H3,(H,27,28,29)
InChIKeyGJOBHHHMLMYKJX-UHFFFAOYSA-N
XLogP5.15
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.97
LogP ≤ 55.15
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-(2,5-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
6-(2,6-dichlorophenyl)-8-methyl-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimido[4,5-d]pyridazin-5-one
CID 71224163
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)-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
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)-2,2-dimethyl-7-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimido[5,4-e][1,3]oxazin-4-one
CID 155201643
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-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
2-N-(3-fluorophenyl)-5-(1-methylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine
CID 142751224
4-amino-3-(2,6-dichlorophenyl)-7-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimido[4,5-d]pyrimidin-2-one
CID 58289970

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)Sc2nc(Nc3ccc4c(c3)CNCC4)ncc2C(=O)N1c1c(F)cccc1Cl.
What is the InChIKey of 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?
The InChIKey is GJOBHHHMLMYKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN5OS/c1-23(2)30(19-17(24)4-3-5-18(19)25)21(31)16-12-27-22(29-20(16)32-23)28-15-7-6-13-8-9-26-11-14(13)10-15/h3-7,10,12,26H,8-9,11H2,1-2H3,(H,27,28,29).
What are the key properties of 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?
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 has a molecular weight of 469.97 g/mol, XLogP of 5.15, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164779212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).