N-(5-methoxy-2-nitrophenyl)-2-methylsulfanylpyrimidin-4-amine

C12H12N4O3S — CID 142742959

IUPACN-(5-methoxy-2-nitrophenyl)-2-methylsulfanylpyrimidin-4-amine
SMILESCOc1ccc([N+](=O)[O-])c(Nc2ccnc(SC)n2)c1
InChIInChI=1S/C12H12N4O3S/c1-19-8-3-4-10(16(17)18)9(7-8)14-11-5-6-13-12(15-11)20-2/h3-7H,1-2H3,(H,13,14,15)
InChIKeyALTNAZZARNRZQV-UHFFFAOYSA-N
MW292.32 g/mol
LogP2.86
Rot. Bonds5

About N-(5-methoxy-2-nitrophenyl)-2-methylsulfanylpyrimidin-4-amine

N-(5-methoxy-2-nitrophenyl)-2-methylsulfanylpyrimidin-4-amine (PubChem CID 142742959) has the molecular formula C12H12N4O3S and a molecular weight of 292.32 g/mol. Its IUPAC name is N-(5-methoxy-2-nitrophenyl)-2-methylsulfanylpyrimidin-4-amine.

Molecular Properties

Compound NameN-(5-methoxy-2-nitrophenyl)-2-methylsulfanylpyrimidin-4-amine
PubChem CID142742959
Molecular FormulaC12H12N4O3S
Molecular Weight292.32 g/mol
Exact Mass292.06
IUPAC NameN-(5-methoxy-2-nitrophenyl)-2-methylsulfanylpyrimidin-4-amine
SMILESCOc1ccc([N+](=O)[O-])c(Nc2ccnc(SC)n2)c1
InChIInChI=1S/C12H12N4O3S/c1-19-8-3-4-10(16(17)18)9(7-8)14-11-5-6-13-12(15-11)20-2/h3-7H,1-2H3,(H,13,14,15)
InChIKeyALTNAZZARNRZQV-UHFFFAOYSA-N
XLogP2.86
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-methoxy-3-methyl-1-N-(2-methylsulfanylpyrimidin-4-yl)benzene-1,2-diamine
CID 177369998
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CID 67365056
3-chloro-N-(5-methoxy-2-nitrophenyl)pyridin-4-amine
CID 169316055
5-fluoro-N-(4-methoxyphenyl)-2-nitroaniline
CID 18994149
2-N-(5-methoxy-2-nitrophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine
CID 118101516
N-(2-ethyl-2-methylsulfanylbutyl)-5-methoxy-2-nitroaniline
CID 103704686
N-(5-methoxy-2-nitrophenyl)piperidin-1-amine
CID 83026142
5-methoxy-N-(5-methylsulfanylpentyl)-2-nitroaniline
CID 104925560
2-(hydroxymethyl)-2-(5-methoxy-2-nitroanilino)propane-1,3-diol
CID 107849465
5-methoxy-N-[(2-methoxy-3-pyridinyl)methyl]-2-nitroaniline
CID 79034228
2-N-(4-methoxy-2-nitrophenyl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine
CID 20826968
4-methoxy-2-(5-methoxy-2-nitrophenyl)-1-nitrobenzene
CID 12582438

Frequently Asked Questions

What is the IUPAC name of N-(5-methoxy-2-nitrophenyl)-2-methylsulfanylpyrimidin-4-amine?
The IUPAC name of N-(5-methoxy-2-nitrophenyl)-2-methylsulfanylpyrimidin-4-amine (CID 142742959) is N-(5-methoxy-2-nitrophenyl)-2-methylsulfanylpyrimidin-4-amine.
What is the SMILES notation for N-(5-methoxy-2-nitrophenyl)-2-methylsulfanylpyrimidin-4-amine?
The canonical SMILES for N-(5-methoxy-2-nitrophenyl)-2-methylsulfanylpyrimidin-4-amine is COc1ccc([N+](=O)[O-])c(Nc2ccnc(SC)n2)c1.
What is the InChIKey of N-(5-methoxy-2-nitrophenyl)-2-methylsulfanylpyrimidin-4-amine?
The InChIKey is ALTNAZZARNRZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3S/c1-19-8-3-4-10(16(17)18)9(7-8)14-11-5-6-13-12(15-11)20-2/h3-7H,1-2H3,(H,13,14,15).
What are the key properties of N-(5-methoxy-2-nitrophenyl)-2-methylsulfanylpyrimidin-4-amine?
N-(5-methoxy-2-nitrophenyl)-2-methylsulfanylpyrimidin-4-amine has a molecular weight of 292.32 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methoxy-2-nitrophenyl)-2-methylsulfanylpyrimidin-4-amine is sourced from PubChem (CID 142742959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).