N-[(3-methoxyphenyl)methyl]-4-methyl-6-(2-methylimidazol-1-yl)-5-nitropyrimidin-2-amine

C17H18N6O3 — CID 16728887

IUPACN-[(3-methoxyphenyl)methyl]-4-methyl-6-(2-methylimidazol-1-yl)-5-nitropyrimidin-2-amine
SMILESCOc1cccc(CNc2nc(C)c([N+](=O)[O-])c(-n3ccnc3C)n2)c1
InChIInChI=1S/C17H18N6O3/c1-11-15(23(24)25)16(22-8-7-18-12(22)2)21-17(20-11)19-10-13-5-4-6-14(9-13)26-3/h4-9H,10H2,1-3H3,(H,19,20,21)
InChIKeyLZOJTZRJFLFMAB-UHFFFAOYSA-N
MW354.37 g/mol
LogP2.81
Rot. Bonds6

About N-[(3-methoxyphenyl)methyl]-4-methyl-6-(2-methylimidazol-1-yl)-5-nitropyrimidin-2-amine

N-[(3-methoxyphenyl)methyl]-4-methyl-6-(2-methylimidazol-1-yl)-5-nitropyrimidin-2-amine (PubChem CID 16728887) has the molecular formula C17H18N6O3 and a molecular weight of 354.37 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-4-methyl-6-(2-methylimidazol-1-yl)-5-nitropyrimidin-2-amine.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-4-methyl-6-(2-methylimidazol-1-yl)-5-nitropyrimidin-2-amine
PubChem CID16728887
Molecular FormulaC17H18N6O3
Molecular Weight354.37 g/mol
Exact Mass354.14
IUPAC NameN-[(3-methoxyphenyl)methyl]-4-methyl-6-(2-methylimidazol-1-yl)-5-nitropyrimidin-2-amine
SMILESCOc1cccc(CNc2nc(C)c([N+](=O)[O-])c(-n3ccnc3C)n2)c1
InChIInChI=1S/C17H18N6O3/c1-11-15(23(24)25)16(22-8-7-18-12(22)2)21-17(20-11)19-10-13-5-4-6-14(9-13)26-3/h4-9H,10H2,1-3H3,(H,19,20,21)
InChIKeyLZOJTZRJFLFMAB-UHFFFAOYSA-N
XLogP2.81
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-4-methyl-6-(2-methylimidazol-1-yl)-5-nitropyrimidin-2-amine?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-4-methyl-6-(2-methylimidazol-1-yl)-5-nitropyrimidin-2-amine (CID 16728887) is N-[(3-methoxyphenyl)methyl]-4-methyl-6-(2-methylimidazol-1-yl)-5-nitropyrimidin-2-amine.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-4-methyl-6-(2-methylimidazol-1-yl)-5-nitropyrimidin-2-amine?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-4-methyl-6-(2-methylimidazol-1-yl)-5-nitropyrimidin-2-amine is COc1cccc(CNc2nc(C)c([N+](=O)[O-])c(-n3ccnc3C)n2)c1.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-4-methyl-6-(2-methylimidazol-1-yl)-5-nitropyrimidin-2-amine?
The InChIKey is LZOJTZRJFLFMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O3/c1-11-15(23(24)25)16(22-8-7-18-12(22)2)21-17(20-11)19-10-13-5-4-6-14(9-13)26-3/h4-9H,10H2,1-3H3,(H,19,20,21).
What are the key properties of N-[(3-methoxyphenyl)methyl]-4-methyl-6-(2-methylimidazol-1-yl)-5-nitropyrimidin-2-amine?
N-[(3-methoxyphenyl)methyl]-4-methyl-6-(2-methylimidazol-1-yl)-5-nitropyrimidin-2-amine has a molecular weight of 354.37 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methyl]-4-methyl-6-(2-methylimidazol-1-yl)-5-nitropyrimidin-2-amine is sourced from PubChem (CID 16728887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).