N'-(4-methoxyanilino)-N-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)imino]benzenecarboximidamide

C19H18N6O2 — CID 135512352

IUPACN'-(4-methoxyanilino)-N-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)imino]benzenecarboximidamide
SMILESCOc1ccc(N/N=C(/N=N/c2nc(C)cc(=O)[nH]2)c2ccccc2)cc1
InChIInChI=1S/C19H18N6O2/c1-13-12-17(26)21-19(20-13)25-24-18(14-6-4-3-5-7-14)23-22-15-8-10-16(27-2)11-9-15/h3-12,22H,1-2H3,(H,20,21,26)/b23-18+,25-24+
InChIKeyPYKBAXLXTFFKFP-HLCHKBGQSA-N
MW362.39 g/mol
LogP3.64
Rot. Bonds5

About N'-(4-methoxyanilino)-N-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)imino]benzenecarboximidamide

N'-(4-methoxyanilino)-N-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)imino]benzenecarboximidamide (PubChem CID 135512352) has the molecular formula C19H18N6O2 and a molecular weight of 362.39 g/mol. Its IUPAC name is N'-(4-methoxyanilino)-N-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)imino]benzenecarboximidamide.

Molecular Properties

Compound NameN'-(4-methoxyanilino)-N-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)imino]benzenecarboximidamide
PubChem CID135512352
Molecular FormulaC19H18N6O2
Molecular Weight362.39 g/mol
Exact Mass362.15
IUPAC NameN'-(4-methoxyanilino)-N-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)imino]benzenecarboximidamide
SMILESCOc1ccc(N/N=C(/N=N/c2nc(C)cc(=O)[nH]2)c2ccccc2)cc1
InChIInChI=1S/C19H18N6O2/c1-13-12-17(26)21-19(20-13)25-24-18(14-6-4-3-5-7-14)23-22-15-8-10-16(27-2)11-9-15/h3-12,22H,1-2H3,(H,20,21,26)/b23-18+,25-24+
InChIKeyPYKBAXLXTFFKFP-HLCHKBGQSA-N
XLogP3.64
TPSA104.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(4-methoxyanilino)-N-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)imino]benzenecarboximidamide?
The IUPAC name of N'-(4-methoxyanilino)-N-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)imino]benzenecarboximidamide (CID 135512352) is N'-(4-methoxyanilino)-N-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)imino]benzenecarboximidamide.
What is the SMILES notation for N'-(4-methoxyanilino)-N-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)imino]benzenecarboximidamide?
The canonical SMILES for N'-(4-methoxyanilino)-N-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)imino]benzenecarboximidamide is COc1ccc(N/N=C(/N=N/c2nc(C)cc(=O)[nH]2)c2ccccc2)cc1.
What is the InChIKey of N'-(4-methoxyanilino)-N-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)imino]benzenecarboximidamide?
The InChIKey is PYKBAXLXTFFKFP-HLCHKBGQSA-N. The full InChI is InChI=1S/C19H18N6O2/c1-13-12-17(26)21-19(20-13)25-24-18(14-6-4-3-5-7-14)23-22-15-8-10-16(27-2)11-9-15/h3-12,22H,1-2H3,(H,20,21,26)/b23-18+,25-24+.
What are the key properties of N'-(4-methoxyanilino)-N-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)imino]benzenecarboximidamide?
N'-(4-methoxyanilino)-N-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)imino]benzenecarboximidamide has a molecular weight of 362.39 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-methoxyanilino)-N-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)imino]benzenecarboximidamide is sourced from PubChem (CID 135512352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).