5-methoxy-3-methyl-1-N-(2-methylsulfanylpyrimidin-4-yl)benzene-1,2-diamine

C13H16N4OS — CID 177369998

IUPAC5-methoxy-3-methyl-1-N-(2-methylsulfanylpyrimidin-4-yl)benzene-1,2-diamine
SMILESCOc1cc(C)c(N)c(Nc2ccnc(SC)n2)c1
InChIInChI=1S/C13H16N4OS/c1-8-6-9(18-2)7-10(12(8)14)16-11-4-5-15-13(17-11)19-3/h4-7H,14H2,1-3H3,(H,15,16,17)
InChIKeyBCFZFHXEZMTSEB-UHFFFAOYSA-N
MW276.37 g/mol
LogP2.84
Rot. Bonds4

About 5-methoxy-3-methyl-1-N-(2-methylsulfanylpyrimidin-4-yl)benzene-1,2-diamine

5-methoxy-3-methyl-1-N-(2-methylsulfanylpyrimidin-4-yl)benzene-1,2-diamine (PubChem CID 177369998) has the molecular formula C13H16N4OS and a molecular weight of 276.37 g/mol. Its IUPAC name is 5-methoxy-3-methyl-1-N-(2-methylsulfanylpyrimidin-4-yl)benzene-1,2-diamine.

Molecular Properties

Compound Name5-methoxy-3-methyl-1-N-(2-methylsulfanylpyrimidin-4-yl)benzene-1,2-diamine
PubChem CID177369998
Molecular FormulaC13H16N4OS
Molecular Weight276.37 g/mol
Exact Mass276.10
IUPAC Name5-methoxy-3-methyl-1-N-(2-methylsulfanylpyrimidin-4-yl)benzene-1,2-diamine
SMILESCOc1cc(C)c(N)c(Nc2ccnc(SC)n2)c1
InChIInChI=1S/C13H16N4OS/c1-8-6-9(18-2)7-10(12(8)14)16-11-4-5-15-13(17-11)19-3/h4-7H,14H2,1-3H3,(H,15,16,17)
InChIKeyBCFZFHXEZMTSEB-UHFFFAOYSA-N
XLogP2.84
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(5-methoxy-2-nitrophenyl)-2-methylsulfanylpyrimidin-4-amine
CID 142742959
2-hydrazinyl-N-(4-methoxy-2-methylphenyl)pyrimidin-4-amine
CID 80919406
4-N-(4-methoxy-2-methylphenyl)-2-N-methylpyrimidine-2,4-diamine
CID 80824739
N-(methoxymethyl)-2-methylsulfanylpyrimidin-4-amine
CID 123197528
4-N-(2-fluoro-5-methoxyphenyl)-6-N-methyl-2-methylsulfanylpyrimidine-4,6-diamine
CID 80855114
N-ethyl-2-methylsulfanylpyrimidin-4-amine
CID 67325580
4-N-(2,5-dimethoxyphenyl)-2-N-(2,4-dimethylphenyl)pyrimidine-2,4-diamine
CID 112902472
4-(4-methoxyphenyl)-5-(2-methylsulfanylpyrimidin-4-yl)-1,3-thiazol-2-amine
CID 15603563
2-(3,5-dimethoxyphenoxy)pyrimidin-4-amine
CID 116797544
N-(4-methoxyphenyl)-2-methylpyrimidin-4-amine
CID 91342021
4-N-(2-chloro-5-methoxyphenyl)-6-N-ethyl-2-methylsulfanylpyrimidine-4,6-diamine
CID 80791950
2-N-(2-fluoro-5-methoxyphenyl)pyrazine-2,6-diamine
CID 80647697

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-3-methyl-1-N-(2-methylsulfanylpyrimidin-4-yl)benzene-1,2-diamine?
The IUPAC name of 5-methoxy-3-methyl-1-N-(2-methylsulfanylpyrimidin-4-yl)benzene-1,2-diamine (CID 177369998) is 5-methoxy-3-methyl-1-N-(2-methylsulfanylpyrimidin-4-yl)benzene-1,2-diamine.
What is the SMILES notation for 5-methoxy-3-methyl-1-N-(2-methylsulfanylpyrimidin-4-yl)benzene-1,2-diamine?
The canonical SMILES for 5-methoxy-3-methyl-1-N-(2-methylsulfanylpyrimidin-4-yl)benzene-1,2-diamine is COc1cc(C)c(N)c(Nc2ccnc(SC)n2)c1.
What is the InChIKey of 5-methoxy-3-methyl-1-N-(2-methylsulfanylpyrimidin-4-yl)benzene-1,2-diamine?
The InChIKey is BCFZFHXEZMTSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS/c1-8-6-9(18-2)7-10(12(8)14)16-11-4-5-15-13(17-11)19-3/h4-7H,14H2,1-3H3,(H,15,16,17).
What are the key properties of 5-methoxy-3-methyl-1-N-(2-methylsulfanylpyrimidin-4-yl)benzene-1,2-diamine?
5-methoxy-3-methyl-1-N-(2-methylsulfanylpyrimidin-4-yl)benzene-1,2-diamine has a molecular weight of 276.37 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-3-methyl-1-N-(2-methylsulfanylpyrimidin-4-yl)benzene-1,2-diamine is sourced from PubChem (CID 177369998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).