4-N-[2-(dimethylamino)-5-ethylsulfonylphenyl]-6-N,6-N-dimethylquinazoline-4,6-diamine

C20H25N5O2S — CID 161453363

IUPAC4-N-[2-(dimethylamino)-5-ethylsulfonylphenyl]-6-N,6-N-dimethylquinazoline-4,6-diamine
SMILESCCS(=O)(=O)c1ccc(N(C)C)c(Nc2ncnc3ccc(N(C)C)cc23)c1
InChIInChI=1S/C20H25N5O2S/c1-6-28(26,27)15-8-10-19(25(4)5)18(12-15)23-20-16-11-14(24(2)3)7-9-17(16)21-13-22-20/h7-13H,6H2,1-5H3,(H,21,22,23)
InChIKeyPEUDKQUKNNMPSO-UHFFFAOYSA-N
MW399.52 g/mol
LogP3.30
Rot. Bonds6

About 4-N-[2-(dimethylamino)-5-ethylsulfonylphenyl]-6-N,6-N-dimethylquinazoline-4,6-diamine

4-N-[2-(dimethylamino)-5-ethylsulfonylphenyl]-6-N,6-N-dimethylquinazoline-4,6-diamine (PubChem CID 161453363) has the molecular formula C20H25N5O2S and a molecular weight of 399.52 g/mol. Its IUPAC name is 4-N-[2-(dimethylamino)-5-ethylsulfonylphenyl]-6-N,6-N-dimethylquinazoline-4,6-diamine.

Molecular Properties

Compound Name4-N-[2-(dimethylamino)-5-ethylsulfonylphenyl]-6-N,6-N-dimethylquinazoline-4,6-diamine
PubChem CID161453363
Molecular FormulaC20H25N5O2S
Molecular Weight399.52 g/mol
Exact Mass399.17
IUPAC Name4-N-[2-(dimethylamino)-5-ethylsulfonylphenyl]-6-N,6-N-dimethylquinazoline-4,6-diamine
SMILESCCS(=O)(=O)c1ccc(N(C)C)c(Nc2ncnc3ccc(N(C)C)cc23)c1
InChIInChI=1S/C20H25N5O2S/c1-6-28(26,27)15-8-10-19(25(4)5)18(12-15)23-20-16-11-14(24(2)3)7-9-17(16)21-13-22-20/h7-13H,6H2,1-5H3,(H,21,22,23)
InChIKeyPEUDKQUKNNMPSO-UHFFFAOYSA-N
XLogP3.30
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(dimethylamino)-5-ethylsulfonylphenyl]-6-N,6-N-dimethylquinazoline-4,6-diamine?
The IUPAC name of 4-N-[2-(dimethylamino)-5-ethylsulfonylphenyl]-6-N,6-N-dimethylquinazoline-4,6-diamine (CID 161453363) is 4-N-[2-(dimethylamino)-5-ethylsulfonylphenyl]-6-N,6-N-dimethylquinazoline-4,6-diamine.
What is the SMILES notation for 4-N-[2-(dimethylamino)-5-ethylsulfonylphenyl]-6-N,6-N-dimethylquinazoline-4,6-diamine?
The canonical SMILES for 4-N-[2-(dimethylamino)-5-ethylsulfonylphenyl]-6-N,6-N-dimethylquinazoline-4,6-diamine is CCS(=O)(=O)c1ccc(N(C)C)c(Nc2ncnc3ccc(N(C)C)cc23)c1.
What is the InChIKey of 4-N-[2-(dimethylamino)-5-ethylsulfonylphenyl]-6-N,6-N-dimethylquinazoline-4,6-diamine?
The InChIKey is PEUDKQUKNNMPSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2S/c1-6-28(26,27)15-8-10-19(25(4)5)18(12-15)23-20-16-11-14(24(2)3)7-9-17(16)21-13-22-20/h7-13H,6H2,1-5H3,(H,21,22,23).
What are the key properties of 4-N-[2-(dimethylamino)-5-ethylsulfonylphenyl]-6-N,6-N-dimethylquinazoline-4,6-diamine?
4-N-[2-(dimethylamino)-5-ethylsulfonylphenyl]-6-N,6-N-dimethylquinazoline-4,6-diamine has a molecular weight of 399.52 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(dimethylamino)-5-ethylsulfonylphenyl]-6-N,6-N-dimethylquinazoline-4,6-diamine is sourced from PubChem (CID 161453363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).