4-(benzimidazol-1-yl)-N-[(1S)-1-(3-nitrophenyl)ethyl]pyrimidin-2-amine

C19H16N6O2 — CID 45486771

IUPAC4-(benzimidazol-1-yl)-N-[(1S)-1-(3-nitrophenyl)ethyl]pyrimidin-2-amine
SMILESC[C@H](Nc1nccc(-n2cnc3ccccc32)n1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H16N6O2/c1-13(14-5-4-6-15(11-14)25(26)27)22-19-20-10-9-18(23-19)24-12-21-16-7-2-3-8-17(16)24/h2-13H,1H3,(H,20,22,23)/t13-/m0/s1
InChIKeyASSRDMLQZFOGMT-ZDUSSCGKSA-N
MW360.38 g/mol
LogP3.90
Rot. Bonds5

About 4-(benzimidazol-1-yl)-N-[(1S)-1-(3-nitrophenyl)ethyl]pyrimidin-2-amine

4-(benzimidazol-1-yl)-N-[(1S)-1-(3-nitrophenyl)ethyl]pyrimidin-2-amine (PubChem CID 45486771) has the molecular formula C19H16N6O2 and a molecular weight of 360.38 g/mol. Its IUPAC name is 4-(benzimidazol-1-yl)-N-[(1S)-1-(3-nitrophenyl)ethyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(benzimidazol-1-yl)-N-[(1S)-1-(3-nitrophenyl)ethyl]pyrimidin-2-amine
PubChem CID45486771
Molecular FormulaC19H16N6O2
Molecular Weight360.38 g/mol
Exact Mass360.13
IUPAC Name4-(benzimidazol-1-yl)-N-[(1S)-1-(3-nitrophenyl)ethyl]pyrimidin-2-amine
SMILESC[C@H](Nc1nccc(-n2cnc3ccccc32)n1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H16N6O2/c1-13(14-5-4-6-15(11-14)25(26)27)22-19-20-10-9-18(23-19)24-12-21-16-7-2-3-8-17(16)24/h2-13H,1H3,(H,20,22,23)/t13-/m0/s1
InChIKeyASSRDMLQZFOGMT-ZDUSSCGKSA-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-(benzimidazol-1-yl)-N-[(1S)-1-(3-nitrophenyl)ethyl]pyrimidin-2-amine?
The IUPAC name of 4-(benzimidazol-1-yl)-N-[(1S)-1-(3-nitrophenyl)ethyl]pyrimidin-2-amine (CID 45486771) is 4-(benzimidazol-1-yl)-N-[(1S)-1-(3-nitrophenyl)ethyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(benzimidazol-1-yl)-N-[(1S)-1-(3-nitrophenyl)ethyl]pyrimidin-2-amine?
The canonical SMILES for 4-(benzimidazol-1-yl)-N-[(1S)-1-(3-nitrophenyl)ethyl]pyrimidin-2-amine is C[C@H](Nc1nccc(-n2cnc3ccccc32)n1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-(benzimidazol-1-yl)-N-[(1S)-1-(3-nitrophenyl)ethyl]pyrimidin-2-amine?
The InChIKey is ASSRDMLQZFOGMT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H16N6O2/c1-13(14-5-4-6-15(11-14)25(26)27)22-19-20-10-9-18(23-19)24-12-21-16-7-2-3-8-17(16)24/h2-13H,1H3,(H,20,22,23)/t13-/m0/s1.
What are the key properties of 4-(benzimidazol-1-yl)-N-[(1S)-1-(3-nitrophenyl)ethyl]pyrimidin-2-amine?
4-(benzimidazol-1-yl)-N-[(1S)-1-(3-nitrophenyl)ethyl]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-(benzimidazol-1-yl)-N-[(1S)-1-(3-nitrophenyl)ethyl]pyrimidin-2-amine is sourced from PubChem (CID 45486771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).