N-[(1R)-1-(3-amino-5-methylphenyl)ethyl]-2-methyl-6-(thian-4-yl)quinazolin-4-amine

C23H28N4S — CID 158439521

IUPACN-[(1R)-1-(3-amino-5-methylphenyl)ethyl]-2-methyl-6-(thian-4-yl)quinazolin-4-amine
SMILESCc1cc(N)cc([C@@H](C)Nc2nc(C)nc3ccc(C4CCSCC4)cc23)c1
InChIInChI=1S/C23H28N4S/c1-14-10-19(12-20(24)11-14)15(2)25-23-21-13-18(17-6-8-28-9-7-17)4-5-22(21)26-16(3)27-23/h4-5,10-13,15,17H,6-9,24H2,1-3H3,(H,25,26,27)/t15-/m1/s1
InChIKeyXXOIWAPAEXHBLD-OAHLLOKOSA-N
MW392.57 g/mol
LogP5.61
Rot. Bonds4

About N-[(1R)-1-(3-amino-5-methylphenyl)ethyl]-2-methyl-6-(thian-4-yl)quinazolin-4-amine

N-[(1R)-1-(3-amino-5-methylphenyl)ethyl]-2-methyl-6-(thian-4-yl)quinazolin-4-amine (PubChem CID 158439521) has the molecular formula C23H28N4S and a molecular weight of 392.57 g/mol. Its IUPAC name is N-[(1R)-1-(3-amino-5-methylphenyl)ethyl]-2-methyl-6-(thian-4-yl)quinazolin-4-amine.

Molecular Properties

Compound NameN-[(1R)-1-(3-amino-5-methylphenyl)ethyl]-2-methyl-6-(thian-4-yl)quinazolin-4-amine
PubChem CID158439521
Molecular FormulaC23H28N4S
Molecular Weight392.57 g/mol
Exact Mass392.20
IUPAC NameN-[(1R)-1-(3-amino-5-methylphenyl)ethyl]-2-methyl-6-(thian-4-yl)quinazolin-4-amine
SMILESCc1cc(N)cc([C@@H](C)Nc2nc(C)nc3ccc(C4CCSCC4)cc23)c1
InChIInChI=1S/C23H28N4S/c1-14-10-19(12-20(24)11-14)15(2)25-23-21-13-18(17-6-8-28-9-7-17)4-5-22(21)26-16(3)27-23/h4-5,10-13,15,17H,6-9,24H2,1-3H3,(H,25,26,27)/t15-/m1/s1
InChIKeyXXOIWAPAEXHBLD-OAHLLOKOSA-N
XLogP5.61
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.57
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-1-(3-amino-5-methylphenyl)ethyl]-6-(3,6-dihydro-2H-thiopyran-4-yl)-2-methylquinazolin-4-amine
CID 160782091
N-[(1R)-1-(3-amino-5-methylphenyl)ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine
CID 174181337
4-N-[1-(3,5-diaminophenyl)ethyl]-6-N,2-dimethylquinazoline-4,6-diamine
CID 167137432
N,N-dimethyl-4-[2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]cyclohexane-1-carboxamide
CID 155511942
2-methyl-N-[1-(3-methylphenyl)ethenyl]-6-(thian-4-yl)quinazolin-4-amine
CID 135176801
1-[(3S)-3-[4-[[(1R)-1-(3-amino-5-methylphenyl)ethyl]amino]-2,7-dimethylquinazolin-6-yl]oxypyrrolidin-1-yl]ethanone
CID 161104209
(3-methoxyazetidin-1-yl)-[4-[2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]cyclohexyl]methanone
CID 158349071
5-[4-[[(1R)-1-(3-amino-5-methylphenyl)ethyl]amino]-2,7-dimethylquinazolin-6-yl]-1-methylpyridin-2-one
CID 158999904
(7S,10S)-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2,7,10-trimethyl-7,8,9,10-tetrahydro-[1,4]dioxocino[2,3-g]quinazolin-4-amine
CID 167153895
[4-[[(1R)-1-(3-amino-5-methylphenyl)ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl] 4-ethylpiperazine-1-carboxylate
CID 174280243
N-[1-(3-chlorophenyl)ethyl]-2,6-dimethylquinazolin-4-amine
CID 135336392
[4-[[(1R)-1-(3-amino-5-methylphenyl)ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl] 2,4-dimethyl-1,4-diazepane-1-carboxylate
CID 174280259

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3-amino-5-methylphenyl)ethyl]-2-methyl-6-(thian-4-yl)quinazolin-4-amine?
The IUPAC name of N-[(1R)-1-(3-amino-5-methylphenyl)ethyl]-2-methyl-6-(thian-4-yl)quinazolin-4-amine (CID 158439521) is N-[(1R)-1-(3-amino-5-methylphenyl)ethyl]-2-methyl-6-(thian-4-yl)quinazolin-4-amine.
What is the SMILES notation for N-[(1R)-1-(3-amino-5-methylphenyl)ethyl]-2-methyl-6-(thian-4-yl)quinazolin-4-amine?
The canonical SMILES for N-[(1R)-1-(3-amino-5-methylphenyl)ethyl]-2-methyl-6-(thian-4-yl)quinazolin-4-amine is Cc1cc(N)cc([C@@H](C)Nc2nc(C)nc3ccc(C4CCSCC4)cc23)c1.
What is the InChIKey of N-[(1R)-1-(3-amino-5-methylphenyl)ethyl]-2-methyl-6-(thian-4-yl)quinazolin-4-amine?
The InChIKey is XXOIWAPAEXHBLD-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H28N4S/c1-14-10-19(12-20(24)11-14)15(2)25-23-21-13-18(17-6-8-28-9-7-17)4-5-22(21)26-16(3)27-23/h4-5,10-13,15,17H,6-9,24H2,1-3H3,(H,25,26,27)/t15-/m1/s1.
What are the key properties of N-[(1R)-1-(3-amino-5-methylphenyl)ethyl]-2-methyl-6-(thian-4-yl)quinazolin-4-amine?
N-[(1R)-1-(3-amino-5-methylphenyl)ethyl]-2-methyl-6-(thian-4-yl)quinazolin-4-amine has a molecular weight of 392.57 g/mol, XLogP of 5.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(3-amino-5-methylphenyl)ethyl]-2-methyl-6-(thian-4-yl)quinazolin-4-amine is sourced from PubChem (CID 158439521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).