2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-3-butylquinazolin-4-one

C23H25N7OS — CID 2604369

IUPAC2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-3-butylquinazolin-4-one
SMILESCCCCn1c(SCc2nc(N)nc(Nc3ccccc3C)n2)nc2ccccc2c1=O
InChIInChI=1S/C23H25N7OS/c1-3-4-13-30-20(31)16-10-6-8-12-18(16)26-23(30)32-14-19-27-21(24)29-22(28-19)25-17-11-7-5-9-15(17)2/h5-12H,3-4,13-14H2,1-2H3,(H3,24,25,27,28,29)
InChIKeyHYSJPKNMAAMTAQ-UHFFFAOYSA-N
MW447.57 g/mol
LogP4.31
Rot. Bonds8

About 2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-3-butylquinazolin-4-one

2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-3-butylquinazolin-4-one (PubChem CID 2604369) has the molecular formula C23H25N7OS and a molecular weight of 447.57 g/mol. Its IUPAC name is 2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-3-butylquinazolin-4-one.

Molecular Properties

Compound Name2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-3-butylquinazolin-4-one
PubChem CID2604369
Molecular FormulaC23H25N7OS
Molecular Weight447.57 g/mol
Exact Mass447.18
IUPAC Name2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-3-butylquinazolin-4-one
SMILESCCCCn1c(SCc2nc(N)nc(Nc3ccccc3C)n2)nc2ccccc2c1=O
InChIInChI=1S/C23H25N7OS/c1-3-4-13-30-20(31)16-10-6-8-12-18(16)26-23(30)32-14-19-27-21(24)29-22(28-19)25-17-11-7-5-9-15(17)2/h5-12H,3-4,13-14H2,1-2H3,(H3,24,25,27,28,29)
InChIKeyHYSJPKNMAAMTAQ-UHFFFAOYSA-N
XLogP4.31
TPSA111.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.57
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-3-butylquinazolin-4-one?
The IUPAC name of 2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-3-butylquinazolin-4-one (CID 2604369) is 2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-3-butylquinazolin-4-one.
What is the SMILES notation for 2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-3-butylquinazolin-4-one?
The canonical SMILES for 2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-3-butylquinazolin-4-one is CCCCn1c(SCc2nc(N)nc(Nc3ccccc3C)n2)nc2ccccc2c1=O.
What is the InChIKey of 2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-3-butylquinazolin-4-one?
The InChIKey is HYSJPKNMAAMTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7OS/c1-3-4-13-30-20(31)16-10-6-8-12-18(16)26-23(30)32-14-19-27-21(24)29-22(28-19)25-17-11-7-5-9-15(17)2/h5-12H,3-4,13-14H2,1-2H3,(H3,24,25,27,28,29).
What are the key properties of 2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-3-butylquinazolin-4-one?
2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-3-butylquinazolin-4-one has a molecular weight of 447.57 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-3-butylquinazolin-4-one is sourced from PubChem (CID 2604369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).