2-(3-methyl-2-nitrophenoxy)pyrimidine-4-carboximidamide

C12H11N5O3 — CID 107551063

IUPAC2-(3-methyl-2-nitrophenoxy)pyrimidine-4-carboximidamide
SMILES[H]/N=C(\N)c1ccnc(Oc2cccc(C)c2[N+](=O)[O-])n1
InChIInChI=1S/C12H11N5O3/c1-7-3-2-4-9(10(7)17(18)19)20-12-15-6-5-8(16-12)11(13)14/h2-6H,1H3,(H3,13,14)
InChIKeyQURLRNXYHJCUOH-UHFFFAOYSA-N
MW273.25 g/mol
LogP1.77
Rot. Bonds4

About 2-(3-methyl-2-nitrophenoxy)pyrimidine-4-carboximidamide

2-(3-methyl-2-nitrophenoxy)pyrimidine-4-carboximidamide (PubChem CID 107551063) has the molecular formula C12H11N5O3 and a molecular weight of 273.25 g/mol. Its IUPAC name is 2-(3-methyl-2-nitrophenoxy)pyrimidine-4-carboximidamide.

Molecular Properties

Compound Name2-(3-methyl-2-nitrophenoxy)pyrimidine-4-carboximidamide
PubChem CID107551063
Molecular FormulaC12H11N5O3
Molecular Weight273.25 g/mol
Exact Mass273.09
IUPAC Name2-(3-methyl-2-nitrophenoxy)pyrimidine-4-carboximidamide
SMILES[H]/N=C(\N)c1ccnc(Oc2cccc(C)c2[N+](=O)[O-])n1
InChIInChI=1S/C12H11N5O3/c1-7-3-2-4-9(10(7)17(18)19)20-12-15-6-5-8(16-12)11(13)14/h2-6H,1H3,(H3,13,14)
InChIKeyQURLRNXYHJCUOH-UHFFFAOYSA-N
XLogP1.77
TPSA128.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-methyl-4-nitrophenoxy)pyrimidine-4-carboximidamide
CID 107551225
6-(3-methyl-2-nitrophenoxy)pyridine-3-carboximidamide
CID 61037976
2-(4-methoxy-2-nitrophenoxy)pyrimidine-4-carboximidamide
CID 107551054
2-(4,5-dichloro-2-nitrophenoxy)pyrimidine-4-carboximidamide
CID 107551290
2-(2,5-difluoro-4-nitrophenoxy)pyrimidine-4-carboximidamide
CID 107551129
2-(2-bromo-6-nitrophenoxy)pyrimidine-4-carboximidamide
CID 107551192
2-(2-tert-butylphenoxy)pyrimidine-4-carboximidamide
CID 107550918
5-chloro-2-(3-methyl-2-nitrophenoxy)benzenecarboximidamide
CID 62495102
4-(3-methyl-2-nitrophenoxy)butanimidamide
CID 54915665
4-(3-methyl-2-nitrophenoxy)pyridine-2-carboxylic acid
CID 61037967
2-(3-ethoxyphenoxy)pyrimidine-4-carboximidamide
CID 107551111
2-(3-methyl-2-nitrophenoxy)phenol
CID 114041918

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-2-nitrophenoxy)pyrimidine-4-carboximidamide?
The IUPAC name of 2-(3-methyl-2-nitrophenoxy)pyrimidine-4-carboximidamide (CID 107551063) is 2-(3-methyl-2-nitrophenoxy)pyrimidine-4-carboximidamide.
What is the SMILES notation for 2-(3-methyl-2-nitrophenoxy)pyrimidine-4-carboximidamide?
The canonical SMILES for 2-(3-methyl-2-nitrophenoxy)pyrimidine-4-carboximidamide is [H]/N=C(\N)c1ccnc(Oc2cccc(C)c2[N+](=O)[O-])n1.
What is the InChIKey of 2-(3-methyl-2-nitrophenoxy)pyrimidine-4-carboximidamide?
The InChIKey is QURLRNXYHJCUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O3/c1-7-3-2-4-9(10(7)17(18)19)20-12-15-6-5-8(16-12)11(13)14/h2-6H,1H3,(H3,13,14).
What are the key properties of 2-(3-methyl-2-nitrophenoxy)pyrimidine-4-carboximidamide?
2-(3-methyl-2-nitrophenoxy)pyrimidine-4-carboximidamide has a molecular weight of 273.25 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-2-nitrophenoxy)pyrimidine-4-carboximidamide is sourced from PubChem (CID 107551063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).