2-N-(4-methylsulfanylphenyl)-4-N-(2-pyrrolidin-1-ylethyl)quinazoline-2,4-diamine

C21H25N5S — CID 12703230

IUPAC2-N-(4-methylsulfanylphenyl)-4-N-(2-pyrrolidin-1-ylethyl)quinazoline-2,4-diamine
SMILESCSc1ccc(Nc2nc(NCCN3CCCC3)c3ccccc3n2)cc1
InChIInChI=1S/C21H25N5S/c1-27-17-10-8-16(9-11-17)23-21-24-19-7-3-2-6-18(19)20(25-21)22-12-15-26-13-4-5-14-26/h2-3,6-11H,4-5,12-15H2,1H3,(H2,22,23,24,25)
InChIKeyOWTKNXDQXFOGIS-UHFFFAOYSA-N
MW379.53 g/mol
LogP4.60
Rot. Bonds7

About 2-N-(4-methylsulfanylphenyl)-4-N-(2-pyrrolidin-1-ylethyl)quinazoline-2,4-diamine

2-N-(4-methylsulfanylphenyl)-4-N-(2-pyrrolidin-1-ylethyl)quinazoline-2,4-diamine (PubChem CID 12703230) has the molecular formula C21H25N5S and a molecular weight of 379.53 g/mol. Its IUPAC name is 2-N-(4-methylsulfanylphenyl)-4-N-(2-pyrrolidin-1-ylethyl)quinazoline-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-methylsulfanylphenyl)-4-N-(2-pyrrolidin-1-ylethyl)quinazoline-2,4-diamine
PubChem CID12703230
Molecular FormulaC21H25N5S
Molecular Weight379.53 g/mol
Exact Mass379.18
IUPAC Name2-N-(4-methylsulfanylphenyl)-4-N-(2-pyrrolidin-1-ylethyl)quinazoline-2,4-diamine
SMILESCSc1ccc(Nc2nc(NCCN3CCCC3)c3ccccc3n2)cc1
InChIInChI=1S/C21H25N5S/c1-27-17-10-8-16(9-11-17)23-21-24-19-7-3-2-6-18(19)20(25-21)22-12-15-26-13-4-5-14-26/h2-3,6-11H,4-5,12-15H2,1H3,(H2,22,23,24,25)
InChIKeyOWTKNXDQXFOGIS-UHFFFAOYSA-N
XLogP4.60
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-N-(4-methylsulfanylphenyl)-4-N-(2-pyrrolidin-1-ylethyl)quinazoline-2,4-diamine?
The IUPAC name of 2-N-(4-methylsulfanylphenyl)-4-N-(2-pyrrolidin-1-ylethyl)quinazoline-2,4-diamine (CID 12703230) is 2-N-(4-methylsulfanylphenyl)-4-N-(2-pyrrolidin-1-ylethyl)quinazoline-2,4-diamine.
What is the SMILES notation for 2-N-(4-methylsulfanylphenyl)-4-N-(2-pyrrolidin-1-ylethyl)quinazoline-2,4-diamine?
The canonical SMILES for 2-N-(4-methylsulfanylphenyl)-4-N-(2-pyrrolidin-1-ylethyl)quinazoline-2,4-diamine is CSc1ccc(Nc2nc(NCCN3CCCC3)c3ccccc3n2)cc1.
What is the InChIKey of 2-N-(4-methylsulfanylphenyl)-4-N-(2-pyrrolidin-1-ylethyl)quinazoline-2,4-diamine?
The InChIKey is OWTKNXDQXFOGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5S/c1-27-17-10-8-16(9-11-17)23-21-24-19-7-3-2-6-18(19)20(25-21)22-12-15-26-13-4-5-14-26/h2-3,6-11H,4-5,12-15H2,1H3,(H2,22,23,24,25).
What are the key properties of 2-N-(4-methylsulfanylphenyl)-4-N-(2-pyrrolidin-1-ylethyl)quinazoline-2,4-diamine?
2-N-(4-methylsulfanylphenyl)-4-N-(2-pyrrolidin-1-ylethyl)quinazoline-2,4-diamine has a molecular weight of 379.53 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-methylsulfanylphenyl)-4-N-(2-pyrrolidin-1-ylethyl)quinazoline-2,4-diamine is sourced from PubChem (CID 12703230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).