N-[(5E)-5,6-di(ethylidene)pyrimidin-4-yl]pent-1-en-3-imine

C13H17N3 — CID 123454928

IUPACN-[(5E)-5,6-di(ethylidene)pyrimidin-4-yl]pent-1-en-3-imine
SMILESC=C/C(CC)=N\c1ncnc(=CC)/c1=C\C
InChIInChI=1S/C13H17N3/c1-5-10(6-2)16-13-11(7-3)12(8-4)14-9-15-13/h5,7-9H,1,6H2,2-4H3/b11-7+,12-8?,16-10+
InChIKeyGXMXOEJVZXSNQR-HVOMVDJESA-N
MW215.30 g/mol
LogP1.75
Rot. Bonds3

About N-[(5E)-5,6-di(ethylidene)pyrimidin-4-yl]pent-1-en-3-imine

N-[(5E)-5,6-di(ethylidene)pyrimidin-4-yl]pent-1-en-3-imine (PubChem CID 123454928) has the molecular formula C13H17N3 and a molecular weight of 215.30 g/mol. Its IUPAC name is N-[(5E)-5,6-di(ethylidene)pyrimidin-4-yl]pent-1-en-3-imine.

Molecular Properties

Compound NameN-[(5E)-5,6-di(ethylidene)pyrimidin-4-yl]pent-1-en-3-imine
PubChem CID123454928
Molecular FormulaC13H17N3
Molecular Weight215.30 g/mol
Exact Mass215.14
IUPAC NameN-[(5E)-5,6-di(ethylidene)pyrimidin-4-yl]pent-1-en-3-imine
SMILESC=C/C(CC)=N\c1ncnc(=CC)/c1=C\C
InChIInChI=1S/C13H17N3/c1-5-10(6-2)16-13-11(7-3)12(8-4)14-9-15-13/h5,7-9H,1,6H2,2-4H3/b11-7+,12-8?,16-10+
InChIKeyGXMXOEJVZXSNQR-HVOMVDJESA-N
XLogP1.75
TPSA38.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-Methyl-6,7-dihydroquinazoline
CID 59065946
(5E)-4-methyl-6-methylidene-5-[(Z)-pent-2-enylidene]pyrimidine
CID 89038797
(4E,5E)-4-ethylidene-6-methyl-5-(2-methylprop-2-enylidene)pyrimidine
CID 90136221
Ethane;4-methyl-6,7-dihydroquinazoline
CID 90864738
(5E)-5-[(E)-3-(4-ethylcyclohepta-1,3,5,6-tetraen-1-yl)but-2-enylidene]-2-methyl-4-methylidenepyrimidine
CID 126516227
(5E)-5-[(2E,4E)-3,4-dimethylhexa-2,4-dienylidene]-2-methyl-4-methylidenepyrimidine
CID 126516413
(4E,5E)-4,5-di(ethylidene)-2,6-dimethylpyrimidine
CID 130351162
4-methylidene-6-[(Z)-(4-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl]-5H-pyrimidine
CID 132046291
(5E,6E)-5,6-bis(prop-2-enylidene)pyrimidin-4-amine
CID 132097819
5,10-dimethylidene-4-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1,3-diazecine
CID 134345768
(5E,6E)-5-ethylidene-6-prop-2-enylidenepyrimidin-4-amine
CID 134443369
(5E,6E)-6-ethylidene-5-prop-2-enylidenepyrimidin-4-amine
CID 138747413

Frequently Asked Questions

What is the IUPAC name of N-[(5E)-5,6-di(ethylidene)pyrimidin-4-yl]pent-1-en-3-imine?
The IUPAC name of N-[(5E)-5,6-di(ethylidene)pyrimidin-4-yl]pent-1-en-3-imine (CID 123454928) is N-[(5E)-5,6-di(ethylidene)pyrimidin-4-yl]pent-1-en-3-imine.
What is the SMILES notation for N-[(5E)-5,6-di(ethylidene)pyrimidin-4-yl]pent-1-en-3-imine?
The canonical SMILES for N-[(5E)-5,6-di(ethylidene)pyrimidin-4-yl]pent-1-en-3-imine is C=C/C(CC)=N\c1ncnc(=CC)/c1=C\C.
What is the InChIKey of N-[(5E)-5,6-di(ethylidene)pyrimidin-4-yl]pent-1-en-3-imine?
The InChIKey is GXMXOEJVZXSNQR-HVOMVDJESA-N. The full InChI is InChI=1S/C13H17N3/c1-5-10(6-2)16-13-11(7-3)12(8-4)14-9-15-13/h5,7-9H,1,6H2,2-4H3/b11-7+,12-8?,16-10+.
What are the key properties of N-[(5E)-5,6-di(ethylidene)pyrimidin-4-yl]pent-1-en-3-imine?
N-[(5E)-5,6-di(ethylidene)pyrimidin-4-yl]pent-1-en-3-imine has a molecular weight of 215.30 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5E)-5,6-di(ethylidene)pyrimidin-4-yl]pent-1-en-3-imine is sourced from PubChem (CID 123454928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).