(E)-3-amino-2-phenyl-3-pyrimidin-2-ylprop-2-enenitrile

C13H10N4 — CID 114553080

IUPAC(E)-3-amino-2-phenyl-3-pyrimidin-2-ylprop-2-enenitrile
SMILESN#C/C(=C(/N)c1ncccn1)c1ccccc1
InChIInChI=1S/C13H10N4/c14-9-11(10-5-2-1-3-6-10)12(15)13-16-7-4-8-17-13/h1-8H,15H2/b12-11-
InChIKeySDKSOEYJAQTSLM-QXMHVHEDSA-N
MW222.25 g/mol
LogP1.83
Rot. Bonds2

About (E)-3-amino-2-phenyl-3-pyrimidin-2-ylprop-2-enenitrile

(E)-3-amino-2-phenyl-3-pyrimidin-2-ylprop-2-enenitrile (PubChem CID 114553080) has the molecular formula C13H10N4 and a molecular weight of 222.25 g/mol. Its IUPAC name is (E)-3-amino-2-phenyl-3-pyrimidin-2-ylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-amino-2-phenyl-3-pyrimidin-2-ylprop-2-enenitrile
PubChem CID114553080
Molecular FormulaC13H10N4
Molecular Weight222.25 g/mol
Exact Mass222.09
IUPAC Name(E)-3-amino-2-phenyl-3-pyrimidin-2-ylprop-2-enenitrile
SMILESN#C/C(=C(/N)c1ncccn1)c1ccccc1
InChIInChI=1S/C13H10N4/c14-9-11(10-5-2-1-3-6-10)12(15)13-16-7-4-8-17-13/h1-8H,15H2/b12-11-
InChIKeySDKSOEYJAQTSLM-QXMHVHEDSA-N
XLogP1.83
TPSA75.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.25
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

3-amino-3-phenyl-2-pyridin-2-ylprop-2-enenitrile
CID 4114741
(Z)-3-chloro-2,3-diphenylprop-2-enenitrile
CID 21395317
(E)-2,3-diphenyl-3-pyridin-3-ylprop-2-enenitrile
CID 6145439
(E)-3-amino-3-(4-bromophenyl)-2-pyridin-4-ylprop-2-enenitrile
CID 113365334
(E)-2-(4-methylphenyl)-3-phenylbut-2-enedinitrile
CID 14025140
(E)-3-chloro-3-iodo-2-phenylprop-2-enenitrile
CID 134893810
(2E)-2-[amino(phenyl)methylidene]-3-phenylbut-3-enenitrile
CID 11218830
(E)-3-amino-3-(4-iodophenyl)-2-pyridin-4-ylprop-2-enenitrile
CID 113365321
(E)-2,3-bis[4-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]but-2-enedinitrile
CID 102194233
2-tert-butyl-3-phenylbut-2-enedinitrile
CID 71319923
(E)-3-amino-2-cyano-3-phenylprop-2-enoic acid
CID 66601927
(Z)-3-amino-2-cyano-3-phenylprop-2-enethioamide
CID 14453737

Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-2-phenyl-3-pyrimidin-2-ylprop-2-enenitrile?
The IUPAC name of (E)-3-amino-2-phenyl-3-pyrimidin-2-ylprop-2-enenitrile (CID 114553080) is (E)-3-amino-2-phenyl-3-pyrimidin-2-ylprop-2-enenitrile.
What is the SMILES notation for (E)-3-amino-2-phenyl-3-pyrimidin-2-ylprop-2-enenitrile?
The canonical SMILES for (E)-3-amino-2-phenyl-3-pyrimidin-2-ylprop-2-enenitrile is N#C/C(=C(/N)c1ncccn1)c1ccccc1.
What is the InChIKey of (E)-3-amino-2-phenyl-3-pyrimidin-2-ylprop-2-enenitrile?
The InChIKey is SDKSOEYJAQTSLM-QXMHVHEDSA-N. The full InChI is InChI=1S/C13H10N4/c14-9-11(10-5-2-1-3-6-10)12(15)13-16-7-4-8-17-13/h1-8H,15H2/b12-11-.
What are the key properties of (E)-3-amino-2-phenyl-3-pyrimidin-2-ylprop-2-enenitrile?
(E)-3-amino-2-phenyl-3-pyrimidin-2-ylprop-2-enenitrile has a molecular weight of 222.25 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-2-phenyl-3-pyrimidin-2-ylprop-2-enenitrile is sourced from PubChem (CID 114553080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).