N-benzyl-2-(2-methyl-4-methylsulfonylindol-1-yl)-5,6,7,8-tetrahydroquinazolin-4-amine

C25H26N4O2S — CID 73052879

IUPACN-benzyl-2-(2-methyl-4-methylsulfonylindol-1-yl)-5,6,7,8-tetrahydroquinazolin-4-amine
SMILESCc1cc2c(S(C)(=O)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)CCCC2
InChIInChI=1S/C25H26N4O2S/c1-17-15-20-22(13-8-14-23(20)32(2,30)31)29(17)25-27-21-12-7-6-11-19(21)24(28-25)26-16-18-9-4-3-5-10-18/h3-5,8-10,13-15H,6-7,11-12,16H2,1-2H3,(H,26,27,28)
InChIKeyBBRJBUJLYXTISN-UHFFFAOYSA-N
MW446.58 g/mol
LogP4.62
Rot. Bonds5

About N-benzyl-2-(2-methyl-4-methylsulfonylindol-1-yl)-5,6,7,8-tetrahydroquinazolin-4-amine

N-benzyl-2-(2-methyl-4-methylsulfonylindol-1-yl)-5,6,7,8-tetrahydroquinazolin-4-amine (PubChem CID 73052879) has the molecular formula C25H26N4O2S and a molecular weight of 446.58 g/mol. Its IUPAC name is N-benzyl-2-(2-methyl-4-methylsulfonylindol-1-yl)-5,6,7,8-tetrahydroquinazolin-4-amine.

Molecular Properties

Compound NameN-benzyl-2-(2-methyl-4-methylsulfonylindol-1-yl)-5,6,7,8-tetrahydroquinazolin-4-amine
PubChem CID73052879
Molecular FormulaC25H26N4O2S
Molecular Weight446.58 g/mol
Exact Mass446.18
IUPAC NameN-benzyl-2-(2-methyl-4-methylsulfonylindol-1-yl)-5,6,7,8-tetrahydroquinazolin-4-amine
SMILESCc1cc2c(S(C)(=O)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)CCCC2
InChIInChI=1S/C25H26N4O2S/c1-17-15-20-22(13-8-14-23(20)32(2,30)31)29(17)25-27-21-12-7-6-11-19(21)24(28-25)26-16-18-9-4-3-5-10-18/h3-5,8-10,13-15H,6-7,11-12,16H2,1-2H3,(H,26,27,28)
InChIKeyBBRJBUJLYXTISN-UHFFFAOYSA-N
XLogP4.62
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(2-methyl-4-methylsulfonylindol-1-yl)-5,6,7,8-tetrahydroquinazolin-4-amine?
The IUPAC name of N-benzyl-2-(2-methyl-4-methylsulfonylindol-1-yl)-5,6,7,8-tetrahydroquinazolin-4-amine (CID 73052879) is N-benzyl-2-(2-methyl-4-methylsulfonylindol-1-yl)-5,6,7,8-tetrahydroquinazolin-4-amine.
What is the SMILES notation for N-benzyl-2-(2-methyl-4-methylsulfonylindol-1-yl)-5,6,7,8-tetrahydroquinazolin-4-amine?
The canonical SMILES for N-benzyl-2-(2-methyl-4-methylsulfonylindol-1-yl)-5,6,7,8-tetrahydroquinazolin-4-amine is Cc1cc2c(S(C)(=O)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)CCCC2.
What is the InChIKey of N-benzyl-2-(2-methyl-4-methylsulfonylindol-1-yl)-5,6,7,8-tetrahydroquinazolin-4-amine?
The InChIKey is BBRJBUJLYXTISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2S/c1-17-15-20-22(13-8-14-23(20)32(2,30)31)29(17)25-27-21-12-7-6-11-19(21)24(28-25)26-16-18-9-4-3-5-10-18/h3-5,8-10,13-15H,6-7,11-12,16H2,1-2H3,(H,26,27,28).
What are the key properties of N-benzyl-2-(2-methyl-4-methylsulfonylindol-1-yl)-5,6,7,8-tetrahydroquinazolin-4-amine?
N-benzyl-2-(2-methyl-4-methylsulfonylindol-1-yl)-5,6,7,8-tetrahydroquinazolin-4-amine has a molecular weight of 446.58 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(2-methyl-4-methylsulfonylindol-1-yl)-5,6,7,8-tetrahydroquinazolin-4-amine is sourced from PubChem (CID 73052879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).