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

C20H19N7OS — CID 42891703

IUPAC2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-3-methylquinazolin-4-one
SMILESCC(Sc1nc2ccccc2c(=O)n1C)c1nc(N)nc(Nc2ccccc2)n1
InChIInChI=1S/C20H19N7OS/c1-12(29-20-23-15-11-7-6-10-14(15)17(28)27(20)2)16-24-18(21)26-19(25-16)22-13-8-4-3-5-9-13/h3-12H,1-2H3,(H3,21,22,24,25,26)
InChIKeyBISLEBBTSPLKPD-UHFFFAOYSA-N
MW405.49 g/mol
LogP3.30
Rot. Bonds5

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

2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-3-methylquinazolin-4-one (PubChem CID 42891703) has the molecular formula C20H19N7OS and a molecular weight of 405.49 g/mol. Its IUPAC name is 2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-3-methylquinazolin-4-one.

Molecular Properties

Compound Name2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-3-methylquinazolin-4-one
PubChem CID42891703
Molecular FormulaC20H19N7OS
Molecular Weight405.49 g/mol
Exact Mass405.14
IUPAC Name2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-3-methylquinazolin-4-one
SMILESCC(Sc1nc2ccccc2c(=O)n1C)c1nc(N)nc(Nc2ccccc2)n1
InChIInChI=1S/C20H19N7OS/c1-12(29-20-23-15-11-7-6-10-14(15)17(28)27(20)2)16-24-18(21)26-19(25-16)22-13-8-4-3-5-9-13/h3-12H,1-2H3,(H3,21,22,24,25,26)
InChIKeyBISLEBBTSPLKPD-UHFFFAOYSA-N
XLogP3.30
TPSA111.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-3-methylquinazolin-4-one?
The IUPAC name of 2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-3-methylquinazolin-4-one (CID 42891703) is 2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-3-methylquinazolin-4-one.
What is the SMILES notation for 2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-3-methylquinazolin-4-one?
The canonical SMILES for 2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-3-methylquinazolin-4-one is CC(Sc1nc2ccccc2c(=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-methylquinazolin-4-one?
The InChIKey is BISLEBBTSPLKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7OS/c1-12(29-20-23-15-11-7-6-10-14(15)17(28)27(20)2)16-24-18(21)26-19(25-16)22-13-8-4-3-5-9-13/h3-12H,1-2H3,(H3,21,22,24,25,26).
What are the key properties of 2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-3-methylquinazolin-4-one?
2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-3-methylquinazolin-4-one has a molecular weight of 405.49 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 9 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-methylquinazolin-4-one is sourced from PubChem (CID 42891703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).