4-N-(2-methoxy-5-methylphenyl)-6-quinolin-8-ylsulfanylpyrimidine-4,5-diamine

C21H19N5OS — CID 22542015

IUPAC4-N-(2-methoxy-5-methylphenyl)-6-quinolin-8-ylsulfanylpyrimidine-4,5-diamine
SMILESCOc1ccc(C)cc1Nc1ncnc(Sc2cccc3cccnc23)c1N
InChIInChI=1S/C21H19N5OS/c1-13-8-9-16(27-2)15(11-13)26-20-18(22)21(25-12-24-20)28-17-7-3-5-14-6-4-10-23-19(14)17/h3-12H,22H2,1-2H3,(H,24,25,26)
InChIKeyMLVGBBRPRZSANR-UHFFFAOYSA-N
MW389.48 g/mol
LogP4.82
Rot. Bonds5

About 4-N-(2-methoxy-5-methylphenyl)-6-quinolin-8-ylsulfanylpyrimidine-4,5-diamine

4-N-(2-methoxy-5-methylphenyl)-6-quinolin-8-ylsulfanylpyrimidine-4,5-diamine (PubChem CID 22542015) has the molecular formula C21H19N5OS and a molecular weight of 389.48 g/mol. Its IUPAC name is 4-N-(2-methoxy-5-methylphenyl)-6-quinolin-8-ylsulfanylpyrimidine-4,5-diamine.

Molecular Properties

Compound Name4-N-(2-methoxy-5-methylphenyl)-6-quinolin-8-ylsulfanylpyrimidine-4,5-diamine
PubChem CID22542015
Molecular FormulaC21H19N5OS
Molecular Weight389.48 g/mol
Exact Mass389.13
IUPAC Name4-N-(2-methoxy-5-methylphenyl)-6-quinolin-8-ylsulfanylpyrimidine-4,5-diamine
SMILESCOc1ccc(C)cc1Nc1ncnc(Sc2cccc3cccnc23)c1N
InChIInChI=1S/C21H19N5OS/c1-13-8-9-16(27-2)15(11-13)26-20-18(22)21(25-12-24-20)28-17-7-3-5-14-6-4-10-23-19(14)17/h3-12H,22H2,1-2H3,(H,24,25,26)
InChIKeyMLVGBBRPRZSANR-UHFFFAOYSA-N
XLogP4.82
TPSA85.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-N-(2-ethoxyphenyl)-6-quinolin-8-ylsulfanylpyrimidine-4,5-diamine
CID 19154251
4-(2-methoxyphenoxy)-6-quinolin-8-ylsulfanylpyrimidin-5-amine
CID 19154386
4-N-(2,5-dimethylphenyl)-6-N-quinolin-8-ylpyrimidine-4,5,6-triamine
CID 22547024
N'-(5-amino-6-quinolin-8-ylsulfanylpyrimidin-4-yl)-4-methylbenzohydrazide
CID 19150789
6-N-(2,3-dimethylphenyl)-4-N-(2-methoxy-5-methylphenyl)pyrimidine-4,5,6-triamine
CID 22541866
4-quinolin-8-yloxy-6-quinolin-8-ylsulfanylpyrimidin-5-amine
CID 19141886
4-(3,4-dimethylphenoxy)-6-quinolin-8-ylsulfanylpyrimidin-5-amine
CID 19154336
N'-(5-amino-6-quinolin-8-ylsulfanylpyrimidin-4-yl)-2-methylbenzohydrazide
CID 19150958
6-N-(2-methoxy-5-methylphenyl)-4-N-(1-methoxypropan-2-yl)pyrimidine-4,5,6-triamine
CID 22541991
4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-6-N-(2-methoxy-5-methylphenyl)pyrimidine-4,5,6-triamine
CID 22541918
4-N-(2,4-dimethoxyphenyl)-6-(4-methylphenyl)sulfanylpyrimidine-4,5-diamine
CID 19142877
6-N-(2,4-dichlorophenyl)-4-N-(2-methoxy-5-methylphenyl)pyrimidine-4,5,6-triamine
CID 22541920

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-methoxy-5-methylphenyl)-6-quinolin-8-ylsulfanylpyrimidine-4,5-diamine?
The IUPAC name of 4-N-(2-methoxy-5-methylphenyl)-6-quinolin-8-ylsulfanylpyrimidine-4,5-diamine (CID 22542015) is 4-N-(2-methoxy-5-methylphenyl)-6-quinolin-8-ylsulfanylpyrimidine-4,5-diamine.
What is the SMILES notation for 4-N-(2-methoxy-5-methylphenyl)-6-quinolin-8-ylsulfanylpyrimidine-4,5-diamine?
The canonical SMILES for 4-N-(2-methoxy-5-methylphenyl)-6-quinolin-8-ylsulfanylpyrimidine-4,5-diamine is COc1ccc(C)cc1Nc1ncnc(Sc2cccc3cccnc23)c1N.
What is the InChIKey of 4-N-(2-methoxy-5-methylphenyl)-6-quinolin-8-ylsulfanylpyrimidine-4,5-diamine?
The InChIKey is MLVGBBRPRZSANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5OS/c1-13-8-9-16(27-2)15(11-13)26-20-18(22)21(25-12-24-20)28-17-7-3-5-14-6-4-10-23-19(14)17/h3-12H,22H2,1-2H3,(H,24,25,26).
What are the key properties of 4-N-(2-methoxy-5-methylphenyl)-6-quinolin-8-ylsulfanylpyrimidine-4,5-diamine?
4-N-(2-methoxy-5-methylphenyl)-6-quinolin-8-ylsulfanylpyrimidine-4,5-diamine has a molecular weight of 389.48 g/mol, XLogP of 4.82, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-methoxy-5-methylphenyl)-6-quinolin-8-ylsulfanylpyrimidine-4,5-diamine is sourced from PubChem (CID 22542015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).