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

C22H23N7O2S — CID 2108712

IUPAC2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-3-(2-methoxyethyl)quinazolin-4-one
SMILESCOCCn1c(SCc2nc(N)nc(Nc3ccccc3C)n2)nc2ccccc2c1=O
InChIInChI=1S/C22H23N7O2S/c1-14-7-3-5-9-16(14)24-21-27-18(26-20(23)28-21)13-32-22-25-17-10-6-4-8-15(17)19(30)29(22)11-12-31-2/h3-10H,11-13H2,1-2H3,(H3,23,24,26,27,28)
InChIKeyXVUWBIQLJXAEPQ-UHFFFAOYSA-N
MW449.54 g/mol
LogP3.15
Rot. Bonds8

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

2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-3-(2-methoxyethyl)quinazolin-4-one (PubChem CID 2108712) has the molecular formula C22H23N7O2S and a molecular weight of 449.54 g/mol. Its IUPAC name is 2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-3-(2-methoxyethyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-3-(2-methoxyethyl)quinazolin-4-one
PubChem CID2108712
Molecular FormulaC22H23N7O2S
Molecular Weight449.54 g/mol
Exact Mass449.16
IUPAC Name2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-3-(2-methoxyethyl)quinazolin-4-one
SMILESCOCCn1c(SCc2nc(N)nc(Nc3ccccc3C)n2)nc2ccccc2c1=O
InChIInChI=1S/C22H23N7O2S/c1-14-7-3-5-9-16(14)24-21-27-18(26-20(23)28-21)13-32-22-25-17-10-6-4-8-15(17)19(30)29(22)11-12-31-2/h3-10H,11-13H2,1-2H3,(H3,23,24,26,27,28)
InChIKeyXVUWBIQLJXAEPQ-UHFFFAOYSA-N
XLogP3.15
TPSA120.84 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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-(2-methoxyethyl)quinazolin-4-one?
The IUPAC name of 2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-3-(2-methoxyethyl)quinazolin-4-one (CID 2108712) is 2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-3-(2-methoxyethyl)quinazolin-4-one.
What is the SMILES notation for 2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-3-(2-methoxyethyl)quinazolin-4-one?
The canonical SMILES for 2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-3-(2-methoxyethyl)quinazolin-4-one is COCCn1c(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-(2-methoxyethyl)quinazolin-4-one?
The InChIKey is XVUWBIQLJXAEPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O2S/c1-14-7-3-5-9-16(14)24-21-27-18(26-20(23)28-21)13-32-22-25-17-10-6-4-8-15(17)19(30)29(22)11-12-31-2/h3-10H,11-13H2,1-2H3,(H3,23,24,26,27,28).
What are the key properties of 2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-3-(2-methoxyethyl)quinazolin-4-one?
2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-3-(2-methoxyethyl)quinazolin-4-one has a molecular weight of 449.54 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 10 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-(2-methoxyethyl)quinazolin-4-one is sourced from PubChem (CID 2108712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).