3-amino-2-methyl-4-(methyliminomethyl)-6-[4-methyl-6-(3-methyl-3-methylsulfanylpiperazin-1-yl)quinazolin-2-yl]phenol

C24H30N6OS — CID 170021227

IUPAC3-amino-2-methyl-4-(methyliminomethyl)-6-[4-methyl-6-(3-methyl-3-methylsulfanylpiperazin-1-yl)quinazolin-2-yl]phenol
SMILESC/N=C/c1cc(-c2nc(C)c3cc(N4CCNC(C)(SC)C4)ccc3n2)c(O)c(C)c1N
InChIInChI=1S/C24H30N6OS/c1-14-21(25)16(12-26-4)10-19(22(14)31)23-28-15(2)18-11-17(6-7-20(18)29-23)30-9-8-27-24(3,13-30)32-5/h6-7,10-12,27,31H,8-9,13,25H2,1-5H3/b26-12+
InChIKeyHEKSYHWBGBGPKD-RPPGKUMJSA-N
MW450.61 g/mol
LogP3.74
Rot. Bonds4

About 3-amino-2-methyl-4-(methyliminomethyl)-6-[4-methyl-6-(3-methyl-3-methylsulfanylpiperazin-1-yl)quinazolin-2-yl]phenol

3-amino-2-methyl-4-(methyliminomethyl)-6-[4-methyl-6-(3-methyl-3-methylsulfanylpiperazin-1-yl)quinazolin-2-yl]phenol (PubChem CID 170021227) has the molecular formula C24H30N6OS and a molecular weight of 450.61 g/mol. Its IUPAC name is 3-amino-2-methyl-4-(methyliminomethyl)-6-[4-methyl-6-(3-methyl-3-methylsulfanylpiperazin-1-yl)quinazolin-2-yl]phenol.

Molecular Properties

Compound Name3-amino-2-methyl-4-(methyliminomethyl)-6-[4-methyl-6-(3-methyl-3-methylsulfanylpiperazin-1-yl)quinazolin-2-yl]phenol
PubChem CID170021227
Molecular FormulaC24H30N6OS
Molecular Weight450.61 g/mol
Exact Mass450.22
IUPAC Name3-amino-2-methyl-4-(methyliminomethyl)-6-[4-methyl-6-(3-methyl-3-methylsulfanylpiperazin-1-yl)quinazolin-2-yl]phenol
SMILESC/N=C/c1cc(-c2nc(C)c3cc(N4CCNC(C)(SC)C4)ccc3n2)c(O)c(C)c1N
InChIInChI=1S/C24H30N6OS/c1-14-21(25)16(12-26-4)10-19(22(14)31)23-28-15(2)18-11-17(6-7-20(18)29-23)30-9-8-27-24(3,13-30)32-5/h6-7,10-12,27,31H,8-9,13,25H2,1-5H3/b26-12+
InChIKeyHEKSYHWBGBGPKD-RPPGKUMJSA-N
XLogP3.74
TPSA99.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.61
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-methyl-4-(methyliminomethyl)-6-[4-methyl-6-(3-methyl-3-methylsulfanylpiperazin-1-yl)quinazolin-2-yl]phenol?
The IUPAC name of 3-amino-2-methyl-4-(methyliminomethyl)-6-[4-methyl-6-(3-methyl-3-methylsulfanylpiperazin-1-yl)quinazolin-2-yl]phenol (CID 170021227) is 3-amino-2-methyl-4-(methyliminomethyl)-6-[4-methyl-6-(3-methyl-3-methylsulfanylpiperazin-1-yl)quinazolin-2-yl]phenol.
What is the SMILES notation for 3-amino-2-methyl-4-(methyliminomethyl)-6-[4-methyl-6-(3-methyl-3-methylsulfanylpiperazin-1-yl)quinazolin-2-yl]phenol?
The canonical SMILES for 3-amino-2-methyl-4-(methyliminomethyl)-6-[4-methyl-6-(3-methyl-3-methylsulfanylpiperazin-1-yl)quinazolin-2-yl]phenol is C/N=C/c1cc(-c2nc(C)c3cc(N4CCNC(C)(SC)C4)ccc3n2)c(O)c(C)c1N.
What is the InChIKey of 3-amino-2-methyl-4-(methyliminomethyl)-6-[4-methyl-6-(3-methyl-3-methylsulfanylpiperazin-1-yl)quinazolin-2-yl]phenol?
The InChIKey is HEKSYHWBGBGPKD-RPPGKUMJSA-N. The full InChI is InChI=1S/C24H30N6OS/c1-14-21(25)16(12-26-4)10-19(22(14)31)23-28-15(2)18-11-17(6-7-20(18)29-23)30-9-8-27-24(3,13-30)32-5/h6-7,10-12,27,31H,8-9,13,25H2,1-5H3/b26-12+.
What are the key properties of 3-amino-2-methyl-4-(methyliminomethyl)-6-[4-methyl-6-(3-methyl-3-methylsulfanylpiperazin-1-yl)quinazolin-2-yl]phenol?
3-amino-2-methyl-4-(methyliminomethyl)-6-[4-methyl-6-(3-methyl-3-methylsulfanylpiperazin-1-yl)quinazolin-2-yl]phenol has a molecular weight of 450.61 g/mol, XLogP of 3.74, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-methyl-4-(methyliminomethyl)-6-[4-methyl-6-(3-methyl-3-methylsulfanylpiperazin-1-yl)quinazolin-2-yl]phenol is sourced from PubChem (CID 170021227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).