2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-3-methylthieno[2,3-d]pyrimidin-4-one

C18H17N7OS2 — CID 55459196

IUPAC2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-3-methylthieno[2,3-d]pyrimidin-4-one
SMILESCC(Sc1nc2sccc2c(=O)n1C)c1nc(N)nc(Nc2ccccc2)n1
InChIInChI=1S/C18H17N7OS2/c1-10(28-18-23-14-12(8-9-27-14)15(26)25(18)2)13-21-16(19)24-17(22-13)20-11-6-4-3-5-7-11/h3-10H,1-2H3,(H3,19,20,21,22,24)
InChIKeyKOGQESIJLFRSHE-UHFFFAOYSA-N
MW411.52 g/mol
LogP3.36
Rot. Bonds5

About 2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-3-methylthieno[2,3-d]pyrimidin-4-one

2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-3-methylthieno[2,3-d]pyrimidin-4-one (PubChem CID 55459196) has the molecular formula C18H17N7OS2 and a molecular weight of 411.52 g/mol. Its IUPAC name is 2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-3-methylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-3-methylthieno[2,3-d]pyrimidin-4-one
PubChem CID55459196
Molecular FormulaC18H17N7OS2
Molecular Weight411.52 g/mol
Exact Mass411.09
IUPAC Name2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-3-methylthieno[2,3-d]pyrimidin-4-one
SMILESCC(Sc1nc2sccc2c(=O)n1C)c1nc(N)nc(Nc2ccccc2)n1
InChIInChI=1S/C18H17N7OS2/c1-10(28-18-23-14-12(8-9-27-14)15(26)25(18)2)13-21-16(19)24-17(22-13)20-11-6-4-3-5-7-11/h3-10H,1-2H3,(H3,19,20,21,22,24)
InChIKeyKOGQESIJLFRSHE-UHFFFAOYSA-N
XLogP3.36
TPSA111.61 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-3-methylthieno[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-3-methylquinazolin-4-one
CID 42891703
2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-7-chloro-3-(2-methoxyethyl)quinazolin-4-one
CID 55458287
6-[(1R)-1-(2-fluorophenyl)sulfanylethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 51927587
2-N-phenyl-6-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethyl]-1,3,5-triazine-2,4-diamine
CID 9454040
N-methyl-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 46824944
2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-2-phenylacetamide
CID 46690854
6-[1-(1-cyclopropyltetrazol-5-yl)sulfanylethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 51280095
N-[3-[3-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide
CID 55568393
2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 55384280
N-(3-methoxyphenyl)-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-2-phenylacetamide
CID 42967989
3-methyl-2-(2-methylpropylsulfanyl)thieno[2,3-d]pyrimidin-4-one
CID 2495122
6-[(1S)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 30765842

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-3-methylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-3-methylthieno[2,3-d]pyrimidin-4-one (CID 55459196) is 2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-3-methylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-3-methylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-3-methylthieno[2,3-d]pyrimidin-4-one is CC(Sc1nc2sccc2c(=O)n1C)c1nc(N)nc(Nc2ccccc2)n1.
What is the InChIKey of 2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-3-methylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is KOGQESIJLFRSHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N7OS2/c1-10(28-18-23-14-12(8-9-27-14)15(26)25(18)2)13-21-16(19)24-17(22-13)20-11-6-4-3-5-7-11/h3-10H,1-2H3,(H3,19,20,21,22,24).
What are the key properties of 2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-3-methylthieno[2,3-d]pyrimidin-4-one?
2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-3-methylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 411.52 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-3-methylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 55459196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).