4-methyl-N-[(5-methylthiophen-2-yl)methyl]-5-nitropyridin-2-amine

C12H13N3O2S — CID 79176589

IUPAC4-methyl-N-[(5-methylthiophen-2-yl)methyl]-5-nitropyridin-2-amine
SMILESCc1ccc(CNc2cc(C)c([N+](=O)[O-])cn2)s1
InChIInChI=1S/C12H13N3O2S/c1-8-5-12(14-7-11(8)15(16)17)13-6-10-4-3-9(2)18-10/h3-5,7H,6H2,1-2H3,(H,13,14)
InChIKeyXMTRRKSNGKLVHH-UHFFFAOYSA-N
MW263.32 g/mol
LogP3.28
Rot. Bonds4

About 4-methyl-N-[(5-methylthiophen-2-yl)methyl]-5-nitropyridin-2-amine

4-methyl-N-[(5-methylthiophen-2-yl)methyl]-5-nitropyridin-2-amine (PubChem CID 79176589) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 4-methyl-N-[(5-methylthiophen-2-yl)methyl]-5-nitropyridin-2-amine.

Molecular Properties

Compound Name4-methyl-N-[(5-methylthiophen-2-yl)methyl]-5-nitropyridin-2-amine
PubChem CID79176589
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name4-methyl-N-[(5-methylthiophen-2-yl)methyl]-5-nitropyridin-2-amine
SMILESCc1ccc(CNc2cc(C)c([N+](=O)[O-])cn2)s1
InChIInChI=1S/C12H13N3O2S/c1-8-5-12(14-7-11(8)15(16)17)13-6-10-4-3-9(2)18-10/h3-5,7H,6H2,1-2H3,(H,13,14)
InChIKeyXMTRRKSNGKLVHH-UHFFFAOYSA-N
XLogP3.28
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[(5-bromothiophen-2-yl)methyl]-5-methyl-4-nitropyridin-2-amine
CID 83268566
4-methyl-5-nitro-N-(1,2-oxazol-5-ylmethyl)pyridin-2-amine
CID 103952381
[4-[[(4-methyl-5-nitro-2-pyridinyl)amino]methyl]phenyl]methanol
CID 107232424
4-methyl-N-[(2-methylpyrazol-3-yl)methyl]-5-nitropyridin-2-amine
CID 79176407
4-methyl-5-nitro-N-(pyridin-2-ylmethyl)pyridin-2-amine
CID 79173432
N-[(5-methylthiophen-2-yl)methyl]-3-nitropyridin-4-amine
CID 55029707
4-methyl-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-5-nitropyridin-2-amine
CID 133329195
N-[(3-ethyl-2-pyridinyl)methyl]-4-methyl-5-nitropyridin-2-amine
CID 82739931
N-[(2-methoxyphenyl)methyl]-4-methyl-5-nitropyridin-2-amine
CID 79173429
3-bromo-N-[(5-methylthiophen-2-yl)methyl]-5-nitropyridin-4-amine
CID 113343653
N-[(4-ethoxy-3-methylphenyl)methyl]-4-methyl-5-nitropyridin-2-amine
CID 133339278
N-[(4-bromo-3-fluorophenyl)methyl]-4-methyl-5-nitropyridin-2-amine
CID 133342970

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(5-methylthiophen-2-yl)methyl]-5-nitropyridin-2-amine?
The IUPAC name of 4-methyl-N-[(5-methylthiophen-2-yl)methyl]-5-nitropyridin-2-amine (CID 79176589) is 4-methyl-N-[(5-methylthiophen-2-yl)methyl]-5-nitropyridin-2-amine.
What is the SMILES notation for 4-methyl-N-[(5-methylthiophen-2-yl)methyl]-5-nitropyridin-2-amine?
The canonical SMILES for 4-methyl-N-[(5-methylthiophen-2-yl)methyl]-5-nitropyridin-2-amine is Cc1ccc(CNc2cc(C)c([N+](=O)[O-])cn2)s1.
What is the InChIKey of 4-methyl-N-[(5-methylthiophen-2-yl)methyl]-5-nitropyridin-2-amine?
The InChIKey is XMTRRKSNGKLVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-8-5-12(14-7-11(8)15(16)17)13-6-10-4-3-9(2)18-10/h3-5,7H,6H2,1-2H3,(H,13,14).
What are the key properties of 4-methyl-N-[(5-methylthiophen-2-yl)methyl]-5-nitropyridin-2-amine?
4-methyl-N-[(5-methylthiophen-2-yl)methyl]-5-nitropyridin-2-amine has a molecular weight of 263.32 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(5-methylthiophen-2-yl)methyl]-5-nitropyridin-2-amine is sourced from PubChem (CID 79176589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).