4-(5-nitrobenzimidazol-1-yl)-N-(1-phenylethyl)pyrimidin-2-amine

C19H16N6O2 — CID 18375448

IUPAC4-(5-nitrobenzimidazol-1-yl)-N-(1-phenylethyl)pyrimidin-2-amine
SMILESCC(Nc1nccc(-n2cnc3cc([N+](=O)[O-])ccc32)n1)c1ccccc1
InChIInChI=1S/C19H16N6O2/c1-13(14-5-3-2-4-6-14)22-19-20-10-9-18(23-19)24-12-21-16-11-15(25(26)27)7-8-17(16)24/h2-13H,1H3,(H,20,22,23)
InChIKeyWWNYYLWEELXQCG-UHFFFAOYSA-N
MW360.38 g/mol
LogP3.90
Rot. Bonds5

About 4-(5-nitrobenzimidazol-1-yl)-N-(1-phenylethyl)pyrimidin-2-amine

4-(5-nitrobenzimidazol-1-yl)-N-(1-phenylethyl)pyrimidin-2-amine (PubChem CID 18375448) has the molecular formula C19H16N6O2 and a molecular weight of 360.38 g/mol. Its IUPAC name is 4-(5-nitrobenzimidazol-1-yl)-N-(1-phenylethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(5-nitrobenzimidazol-1-yl)-N-(1-phenylethyl)pyrimidin-2-amine
PubChem CID18375448
Molecular FormulaC19H16N6O2
Molecular Weight360.38 g/mol
Exact Mass360.13
IUPAC Name4-(5-nitrobenzimidazol-1-yl)-N-(1-phenylethyl)pyrimidin-2-amine
SMILESCC(Nc1nccc(-n2cnc3cc([N+](=O)[O-])ccc32)n1)c1ccccc1
InChIInChI=1S/C19H16N6O2/c1-13(14-5-3-2-4-6-14)22-19-20-10-9-18(23-19)24-12-21-16-11-15(25(26)27)7-8-17(16)24/h2-13H,1H3,(H,20,22,23)
InChIKeyWWNYYLWEELXQCG-UHFFFAOYSA-N
XLogP3.90
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 53.90
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-(5-nitrobenzimidazol-1-yl)-N-(1-phenylethyl)pyrimidin-2-amine?
The IUPAC name of 4-(5-nitrobenzimidazol-1-yl)-N-(1-phenylethyl)pyrimidin-2-amine (CID 18375448) is 4-(5-nitrobenzimidazol-1-yl)-N-(1-phenylethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-(5-nitrobenzimidazol-1-yl)-N-(1-phenylethyl)pyrimidin-2-amine?
The canonical SMILES for 4-(5-nitrobenzimidazol-1-yl)-N-(1-phenylethyl)pyrimidin-2-amine is CC(Nc1nccc(-n2cnc3cc([N+](=O)[O-])ccc32)n1)c1ccccc1.
What is the InChIKey of 4-(5-nitrobenzimidazol-1-yl)-N-(1-phenylethyl)pyrimidin-2-amine?
The InChIKey is WWNYYLWEELXQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6O2/c1-13(14-5-3-2-4-6-14)22-19-20-10-9-18(23-19)24-12-21-16-11-15(25(26)27)7-8-17(16)24/h2-13H,1H3,(H,20,22,23).
What are the key properties of 4-(5-nitrobenzimidazol-1-yl)-N-(1-phenylethyl)pyrimidin-2-amine?
4-(5-nitrobenzimidazol-1-yl)-N-(1-phenylethyl)pyrimidin-2-amine has a molecular weight of 360.38 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-nitrobenzimidazol-1-yl)-N-(1-phenylethyl)pyrimidin-2-amine is sourced from PubChem (CID 18375448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).