N-[4-(imidazol-1-ylmethyl)phenyl]-5-nitropyrimidin-2-amine

C14H12N6O2 — CID 133467421

IUPACN-[4-(imidazol-1-ylmethyl)phenyl]-5-nitropyrimidin-2-amine
SMILESO=[N+]([O-])c1cnc(Nc2ccc(Cn3ccnc3)cc2)nc1
InChIInChI=1S/C14H12N6O2/c21-20(22)13-7-16-14(17-8-13)18-12-3-1-11(2-4-12)9-19-6-5-15-10-19/h1-8,10H,9H2,(H,16,17,18)
InChIKeySFCOXJFEOBEVSP-UHFFFAOYSA-N
MW296.29 g/mol
LogP2.37
Rot. Bonds5

About N-[4-(imidazol-1-ylmethyl)phenyl]-5-nitropyrimidin-2-amine

N-[4-(imidazol-1-ylmethyl)phenyl]-5-nitropyrimidin-2-amine (PubChem CID 133467421) has the molecular formula C14H12N6O2 and a molecular weight of 296.29 g/mol. Its IUPAC name is N-[4-(imidazol-1-ylmethyl)phenyl]-5-nitropyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-(imidazol-1-ylmethyl)phenyl]-5-nitropyrimidin-2-amine
PubChem CID133467421
Molecular FormulaC14H12N6O2
Molecular Weight296.29 g/mol
Exact Mass296.10
IUPAC NameN-[4-(imidazol-1-ylmethyl)phenyl]-5-nitropyrimidin-2-amine
SMILESO=[N+]([O-])c1cnc(Nc2ccc(Cn3ccnc3)cc2)nc1
InChIInChI=1S/C14H12N6O2/c21-20(22)13-7-16-14(17-8-13)18-12-3-1-11(2-4-12)9-19-6-5-15-10-19/h1-8,10H,9H2,(H,16,17,18)
InChIKeySFCOXJFEOBEVSP-UHFFFAOYSA-N
XLogP2.37
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 52.37
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 N-[4-(imidazol-1-ylmethyl)phenyl]-5-nitropyrimidin-2-amine?
The IUPAC name of N-[4-(imidazol-1-ylmethyl)phenyl]-5-nitropyrimidin-2-amine (CID 133467421) is N-[4-(imidazol-1-ylmethyl)phenyl]-5-nitropyrimidin-2-amine.
What is the SMILES notation for N-[4-(imidazol-1-ylmethyl)phenyl]-5-nitropyrimidin-2-amine?
The canonical SMILES for N-[4-(imidazol-1-ylmethyl)phenyl]-5-nitropyrimidin-2-amine is O=[N+]([O-])c1cnc(Nc2ccc(Cn3ccnc3)cc2)nc1.
What is the InChIKey of N-[4-(imidazol-1-ylmethyl)phenyl]-5-nitropyrimidin-2-amine?
The InChIKey is SFCOXJFEOBEVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N6O2/c21-20(22)13-7-16-14(17-8-13)18-12-3-1-11(2-4-12)9-19-6-5-15-10-19/h1-8,10H,9H2,(H,16,17,18).
What are the key properties of N-[4-(imidazol-1-ylmethyl)phenyl]-5-nitropyrimidin-2-amine?
N-[4-(imidazol-1-ylmethyl)phenyl]-5-nitropyrimidin-2-amine has a molecular weight of 296.29 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(imidazol-1-ylmethyl)phenyl]-5-nitropyrimidin-2-amine is sourced from PubChem (CID 133467421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).