5-[(E)-2-(3-nitrophenyl)ethenyl]-N-pyridin-3-ylpyrimidin-2-amine

C17H13N5O2 — CID 58901791

IUPAC5-[(E)-2-(3-nitrophenyl)ethenyl]-N-pyridin-3-ylpyrimidin-2-amine
SMILESO=[N+]([O-])c1cccc(/C=C/c2cnc(Nc3cccnc3)nc2)c1
InChIInChI=1S/C17H13N5O2/c23-22(24)16-5-1-3-13(9-16)6-7-14-10-19-17(20-11-14)21-15-4-2-8-18-12-15/h1-12H,(H,19,20,21)/b7-6+
InChIKeyUBIWRWCPQISMJX-VOTSOKGWSA-N
MW319.32 g/mol
LogP3.69
Rot. Bonds5

About 5-[(E)-2-(3-nitrophenyl)ethenyl]-N-pyridin-3-ylpyrimidin-2-amine

5-[(E)-2-(3-nitrophenyl)ethenyl]-N-pyridin-3-ylpyrimidin-2-amine (PubChem CID 58901791) has the molecular formula C17H13N5O2 and a molecular weight of 319.32 g/mol. Its IUPAC name is 5-[(E)-2-(3-nitrophenyl)ethenyl]-N-pyridin-3-ylpyrimidin-2-amine.

Molecular Properties

Compound Name5-[(E)-2-(3-nitrophenyl)ethenyl]-N-pyridin-3-ylpyrimidin-2-amine
PubChem CID58901791
Molecular FormulaC17H13N5O2
Molecular Weight319.32 g/mol
Exact Mass319.11
IUPAC Name5-[(E)-2-(3-nitrophenyl)ethenyl]-N-pyridin-3-ylpyrimidin-2-amine
SMILESO=[N+]([O-])c1cccc(/C=C/c2cnc(Nc3cccnc3)nc2)c1
InChIInChI=1S/C17H13N5O2/c23-22(24)16-5-1-3-13(9-16)6-7-14-10-19-17(20-11-14)21-15-4-2-8-18-12-15/h1-12H,(H,19,20,21)/b7-6+
InChIKeyUBIWRWCPQISMJX-VOTSOKGWSA-N
XLogP3.69
TPSA93.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998
N-(4-methylphenyl)-4,6-bis[(E)-2-(3-nitrophenyl)ethenyl]pyrimidin-2-amine
CID 6163011
2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-N-pyridin-3-ylbenzamide
CID 30336273
N,N'-bis[4-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]methanediamine
CID 102327818
2-[(E)-2-(3-nitrophenyl)ethenyl]-3-pyridin-3-ylquinazolin-4-one
CID 6165799
5-nitro-N-[(3-nitrophenyl)methylideneamino]pyrimidin-2-amine
CID 171665795
N-[3-(3-nitrophenyl)prop-2-enylideneamino]pyridine-3-carboxamide
CID 4616774
3-[(3-nitrophenyl)sulfonylmethyl]-N-pyridin-3-ylquinoxalin-2-amine
CID 159879879
5-nitro-2-(2-pyridin-3-ylethenyl)pyridine
CID 91941399
N-[(Z)-(3-nitrophenyl)methylideneamino]-2-pyridin-3-ylacetamide
CID 5398288
3-[(5-nitropyrimidin-2-yl)amino]benzoic acid
CID 61147349
3-[(Z)-2-(3-nitrophenyl)ethenyl]aniline
CID 92527304

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(3-nitrophenyl)ethenyl]-N-pyridin-3-ylpyrimidin-2-amine?
The IUPAC name of 5-[(E)-2-(3-nitrophenyl)ethenyl]-N-pyridin-3-ylpyrimidin-2-amine (CID 58901791) is 5-[(E)-2-(3-nitrophenyl)ethenyl]-N-pyridin-3-ylpyrimidin-2-amine.
What is the SMILES notation for 5-[(E)-2-(3-nitrophenyl)ethenyl]-N-pyridin-3-ylpyrimidin-2-amine?
The canonical SMILES for 5-[(E)-2-(3-nitrophenyl)ethenyl]-N-pyridin-3-ylpyrimidin-2-amine is O=[N+]([O-])c1cccc(/C=C/c2cnc(Nc3cccnc3)nc2)c1.
What is the InChIKey of 5-[(E)-2-(3-nitrophenyl)ethenyl]-N-pyridin-3-ylpyrimidin-2-amine?
The InChIKey is UBIWRWCPQISMJX-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H13N5O2/c23-22(24)16-5-1-3-13(9-16)6-7-14-10-19-17(20-11-14)21-15-4-2-8-18-12-15/h1-12H,(H,19,20,21)/b7-6+.
What are the key properties of 5-[(E)-2-(3-nitrophenyl)ethenyl]-N-pyridin-3-ylpyrimidin-2-amine?
5-[(E)-2-(3-nitrophenyl)ethenyl]-N-pyridin-3-ylpyrimidin-2-amine has a molecular weight of 319.32 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(3-nitrophenyl)ethenyl]-N-pyridin-3-ylpyrimidin-2-amine is sourced from PubChem (CID 58901791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).