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

C17H18N6O2 — CID 16728878

IUPAC4-methyl-6-(2-methylimidazol-1-yl)-N-[(3-methylphenyl)methyl]-5-nitropyrimidin-2-amine
SMILESCc1cccc(CNc2nc(C)c([N+](=O)[O-])c(-n3ccnc3C)n2)c1
InChIInChI=1S/C17H18N6O2/c1-11-5-4-6-14(9-11)10-19-17-20-12(2)15(23(24)25)16(21-17)22-8-7-18-13(22)3/h4-9H,10H2,1-3H3,(H,19,20,21)
InChIKeyHUEHKOFALWMQJC-UHFFFAOYSA-N
MW338.37 g/mol
LogP3.11
Rot. Bonds5

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

4-methyl-6-(2-methylimidazol-1-yl)-N-[(3-methylphenyl)methyl]-5-nitropyrimidin-2-amine (PubChem CID 16728878) has the molecular formula C17H18N6O2 and a molecular weight of 338.37 g/mol. Its IUPAC name is 4-methyl-6-(2-methylimidazol-1-yl)-N-[(3-methylphenyl)methyl]-5-nitropyrimidin-2-amine.

Molecular Properties

Compound Name4-methyl-6-(2-methylimidazol-1-yl)-N-[(3-methylphenyl)methyl]-5-nitropyrimidin-2-amine
PubChem CID16728878
Molecular FormulaC17H18N6O2
Molecular Weight338.37 g/mol
Exact Mass338.15
IUPAC Name4-methyl-6-(2-methylimidazol-1-yl)-N-[(3-methylphenyl)methyl]-5-nitropyrimidin-2-amine
SMILESCc1cccc(CNc2nc(C)c([N+](=O)[O-])c(-n3ccnc3C)n2)c1
InChIInChI=1S/C17H18N6O2/c1-11-5-4-6-14(9-11)10-19-17-20-12(2)15(23(24)25)16(21-17)22-8-7-18-13(22)3/h4-9H,10H2,1-3H3,(H,19,20,21)
InChIKeyHUEHKOFALWMQJC-UHFFFAOYSA-N
XLogP3.11
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 53.11
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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Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-(2-methylimidazol-1-yl)-N-[(3-methylphenyl)methyl]-5-nitropyrimidin-2-amine?
The IUPAC name of 4-methyl-6-(2-methylimidazol-1-yl)-N-[(3-methylphenyl)methyl]-5-nitropyrimidin-2-amine (CID 16728878) is 4-methyl-6-(2-methylimidazol-1-yl)-N-[(3-methylphenyl)methyl]-5-nitropyrimidin-2-amine.
What is the SMILES notation for 4-methyl-6-(2-methylimidazol-1-yl)-N-[(3-methylphenyl)methyl]-5-nitropyrimidin-2-amine?
The canonical SMILES for 4-methyl-6-(2-methylimidazol-1-yl)-N-[(3-methylphenyl)methyl]-5-nitropyrimidin-2-amine is Cc1cccc(CNc2nc(C)c([N+](=O)[O-])c(-n3ccnc3C)n2)c1.
What is the InChIKey of 4-methyl-6-(2-methylimidazol-1-yl)-N-[(3-methylphenyl)methyl]-5-nitropyrimidin-2-amine?
The InChIKey is HUEHKOFALWMQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O2/c1-11-5-4-6-14(9-11)10-19-17-20-12(2)15(23(24)25)16(21-17)22-8-7-18-13(22)3/h4-9H,10H2,1-3H3,(H,19,20,21).
What are the key properties of 4-methyl-6-(2-methylimidazol-1-yl)-N-[(3-methylphenyl)methyl]-5-nitropyrimidin-2-amine?
4-methyl-6-(2-methylimidazol-1-yl)-N-[(3-methylphenyl)methyl]-5-nitropyrimidin-2-amine has a molecular weight of 338.37 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-(2-methylimidazol-1-yl)-N-[(3-methylphenyl)methyl]-5-nitropyrimidin-2-amine is sourced from PubChem (CID 16728878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).