4-amino-6-[1-(2-phenylpyrido[4,3-e]thiazin-3-yl)ethylamino]pyrimidine-5-carbonitrile

C20H17N7S — CID 130338641

IUPAC4-amino-6-[1-(2-phenylpyrido[4,3-e]thiazin-3-yl)ethylamino]pyrimidine-5-carbonitrile
SMILESCC(Nc1ncnc(N)c1C#N)C1=Cc2ccncc2SN1c1ccccc1
InChIInChI=1S/C20H17N7S/c1-13(26-20-16(10-21)19(22)24-12-25-20)17-9-14-7-8-23-11-18(14)28-27(17)15-5-3-2-4-6-15/h2-9,11-13H,1H3,(H3,22,24,25,26)
InChIKeyRPDRGXLQOWTOOI-UHFFFAOYSA-N
MW387.47 g/mol
LogP3.69
Rot. Bonds4

About 4-amino-6-[1-(2-phenylpyrido[4,3-e]thiazin-3-yl)ethylamino]pyrimidine-5-carbonitrile

4-amino-6-[1-(2-phenylpyrido[4,3-e]thiazin-3-yl)ethylamino]pyrimidine-5-carbonitrile (PubChem CID 130338641) has the molecular formula C20H17N7S and a molecular weight of 387.47 g/mol. Its IUPAC name is 4-amino-6-[1-(2-phenylpyrido[4,3-e]thiazin-3-yl)ethylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-[1-(2-phenylpyrido[4,3-e]thiazin-3-yl)ethylamino]pyrimidine-5-carbonitrile
PubChem CID130338641
Molecular FormulaC20H17N7S
Molecular Weight387.47 g/mol
Exact Mass387.13
IUPAC Name4-amino-6-[1-(2-phenylpyrido[4,3-e]thiazin-3-yl)ethylamino]pyrimidine-5-carbonitrile
SMILESCC(Nc1ncnc(N)c1C#N)C1=Cc2ccncc2SN1c1ccccc1
InChIInChI=1S/C20H17N7S/c1-13(26-20-16(10-21)19(22)24-12-25-20)17-9-14-7-8-23-11-18(14)28-27(17)15-5-3-2-4-6-15/h2-9,11-13H,1H3,(H3,22,24,25,26)
InChIKeyRPDRGXLQOWTOOI-UHFFFAOYSA-N
XLogP3.69
TPSA103.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-amino-6-[1-(8-chloro-2-phenyl-1,2,4-benzothiadiazin-3-yl)ethylamino]pyrimidine-5-carbonitrile
CID 130337689
4-amino-6-[[(1S)-1-[7-fluoro-2-(3-fluorophenyl)-1,1-dioxo-1λ6,2-benzothiazin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 130337520
4-amino-6-[[(1S)-1-(4,6-difluoro-1-pyridin-3-ylbenzimidazol-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 58459274
4-amino-6-[1-[(2S)-1-methyl-3-phenyl-2H-imidazol-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 151955106
4-amino-6-[1-[2-(3,5-difluorophenyl)-8-fluoro-1,1-dioxo-1λ6,2-benzothiazin-3-yl]ethylamino]pyrimidine-5-carbonitrile
CID 130339722
4-amino-6-[[(1S)-1-(6-fluoro-1-pyridin-3-ylbenzimidazol-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 58459229
4-amino-6-[1-(3-pyridin-2-ylimidazo[1,2-a]pyrazin-2-yl)ethylamino]pyrimidine-5-carbonitrile
CID 67433864
4-amino-6-[[(1R)-1-(4-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 68910111
4-amino-6-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 71274081
4-amino-6-[[(1S)-1-[4-oxo-3-phenyl-7-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 70674249
4-amino-6-[1-(3-chloro-5-phenylpyrazolo[1,5-a]pyrimidin-6-yl)ethylamino]pyrimidine-5-carbonitrile
CID 139410772
4-amino-6-[[(1S)-1-[3-(3,5-difluorophenyl)imidazo[4,5-b]pyridin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 58459371

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[1-(2-phenylpyrido[4,3-e]thiazin-3-yl)ethylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-[1-(2-phenylpyrido[4,3-e]thiazin-3-yl)ethylamino]pyrimidine-5-carbonitrile (CID 130338641) is 4-amino-6-[1-(2-phenylpyrido[4,3-e]thiazin-3-yl)ethylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-[1-(2-phenylpyrido[4,3-e]thiazin-3-yl)ethylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-[1-(2-phenylpyrido[4,3-e]thiazin-3-yl)ethylamino]pyrimidine-5-carbonitrile is CC(Nc1ncnc(N)c1C#N)C1=Cc2ccncc2SN1c1ccccc1.
What is the InChIKey of 4-amino-6-[1-(2-phenylpyrido[4,3-e]thiazin-3-yl)ethylamino]pyrimidine-5-carbonitrile?
The InChIKey is RPDRGXLQOWTOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N7S/c1-13(26-20-16(10-21)19(22)24-12-25-20)17-9-14-7-8-23-11-18(14)28-27(17)15-5-3-2-4-6-15/h2-9,11-13H,1H3,(H3,22,24,25,26).
What are the key properties of 4-amino-6-[1-(2-phenylpyrido[4,3-e]thiazin-3-yl)ethylamino]pyrimidine-5-carbonitrile?
4-amino-6-[1-(2-phenylpyrido[4,3-e]thiazin-3-yl)ethylamino]pyrimidine-5-carbonitrile has a molecular weight of 387.47 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[1-(2-phenylpyrido[4,3-e]thiazin-3-yl)ethylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 130338641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).