4-(3,4-dimethylphenoxy)-6-quinolin-8-ylsulfanylpyrimidin-5-amine

C21H18N4OS — CID 19154336

IUPAC4-(3,4-dimethylphenoxy)-6-quinolin-8-ylsulfanylpyrimidin-5-amine
SMILESCc1ccc(Oc2ncnc(Sc3cccc4cccnc34)c2N)cc1C
InChIInChI=1S/C21H18N4OS/c1-13-8-9-16(11-14(13)2)26-20-18(22)21(25-12-24-20)27-17-7-3-5-15-6-4-10-23-19(15)17/h3-12H,22H2,1-2H3
InChIKeyGMHGRLQDEYCZFB-UHFFFAOYSA-N
MW374.47 g/mol
LogP5.17
Rot. Bonds4

About 4-(3,4-dimethylphenoxy)-6-quinolin-8-ylsulfanylpyrimidin-5-amine

4-(3,4-dimethylphenoxy)-6-quinolin-8-ylsulfanylpyrimidin-5-amine (PubChem CID 19154336) has the molecular formula C21H18N4OS and a molecular weight of 374.47 g/mol. Its IUPAC name is 4-(3,4-dimethylphenoxy)-6-quinolin-8-ylsulfanylpyrimidin-5-amine.

Molecular Properties

Compound Name4-(3,4-dimethylphenoxy)-6-quinolin-8-ylsulfanylpyrimidin-5-amine
PubChem CID19154336
Molecular FormulaC21H18N4OS
Molecular Weight374.47 g/mol
Exact Mass374.12
IUPAC Name4-(3,4-dimethylphenoxy)-6-quinolin-8-ylsulfanylpyrimidin-5-amine
SMILESCc1ccc(Oc2ncnc(Sc3cccc4cccnc34)c2N)cc1C
InChIInChI=1S/C21H18N4OS/c1-13-8-9-16(11-14(13)2)26-20-18(22)21(25-12-24-20)27-17-7-3-5-15-6-4-10-23-19(15)17/h3-12H,22H2,1-2H3
InChIKeyGMHGRLQDEYCZFB-UHFFFAOYSA-N
XLogP5.17
TPSA73.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.47
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-quinolin-8-yloxy-6-quinolin-8-ylsulfanylpyrimidin-5-amine
CID 19141886
4-(2-methoxyphenoxy)-6-quinolin-8-ylsulfanylpyrimidin-5-amine
CID 19154386
methyl 4-(5-amino-6-quinolin-8-ylsulfanylpyrimidin-4-yl)oxybenzoate
CID 22544875
4-(4-chloro-3-methylphenoxy)-6-quinolin-8-yloxypyrimidin-5-amine
CID 19141838
4-(5-bromoquinolin-8-yl)oxy-6-(3,4-dimethylphenoxy)pyrimidin-5-amine
CID 19152831
4-N-(2-methoxy-5-methylphenyl)-6-quinolin-8-ylsulfanylpyrimidine-4,5-diamine
CID 22542015
8-[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]sulfanylquinoline
CID 22539072
N'-(5-amino-6-quinolin-8-ylsulfanylpyrimidin-4-yl)-2-methylbenzohydrazide
CID 19150958
4-(4-chloro-3,5-dimethylphenoxy)-6-(3,4-dimethylphenoxy)pyrimidin-5-amine
CID 19153202
N'-(5-amino-6-quinolin-8-ylsulfanylpyrimidin-4-yl)-4-methylbenzohydrazide
CID 19150789
N-(3,4-dimethylphenyl)-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine
CID 23484982
4-N-(2-ethoxyphenyl)-6-quinolin-8-ylsulfanylpyrimidine-4,5-diamine
CID 19154251

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylphenoxy)-6-quinolin-8-ylsulfanylpyrimidin-5-amine?
The IUPAC name of 4-(3,4-dimethylphenoxy)-6-quinolin-8-ylsulfanylpyrimidin-5-amine (CID 19154336) is 4-(3,4-dimethylphenoxy)-6-quinolin-8-ylsulfanylpyrimidin-5-amine.
What is the SMILES notation for 4-(3,4-dimethylphenoxy)-6-quinolin-8-ylsulfanylpyrimidin-5-amine?
The canonical SMILES for 4-(3,4-dimethylphenoxy)-6-quinolin-8-ylsulfanylpyrimidin-5-amine is Cc1ccc(Oc2ncnc(Sc3cccc4cccnc34)c2N)cc1C.
What is the InChIKey of 4-(3,4-dimethylphenoxy)-6-quinolin-8-ylsulfanylpyrimidin-5-amine?
The InChIKey is GMHGRLQDEYCZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4OS/c1-13-8-9-16(11-14(13)2)26-20-18(22)21(25-12-24-20)27-17-7-3-5-15-6-4-10-23-19(15)17/h3-12H,22H2,1-2H3.
What are the key properties of 4-(3,4-dimethylphenoxy)-6-quinolin-8-ylsulfanylpyrimidin-5-amine?
4-(3,4-dimethylphenoxy)-6-quinolin-8-ylsulfanylpyrimidin-5-amine has a molecular weight of 374.47 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylphenoxy)-6-quinolin-8-ylsulfanylpyrimidin-5-amine is sourced from PubChem (CID 19154336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).