4-[(1Z,4E)-6-(dimethylamino)-3-ethyl-2-fluorohexa-1,4-dienoxy]pyrimidine-2-carbonitrile

C15H19FN4O — CID 139439416

IUPAC4-[(1Z,4E)-6-(dimethylamino)-3-ethyl-2-fluorohexa-1,4-dienoxy]pyrimidine-2-carbonitrile
SMILESCCC(/C=C/CN(C)C)/C(F)=C/Oc1ccnc(C#N)n1
InChIInChI=1S/C15H19FN4O/c1-4-12(6-5-9-20(2)3)13(16)11-21-15-7-8-18-14(10-17)19-15/h5-8,11-12H,4,9H2,1-3H3/b6-5+,13-11-
InChIKeyBAXDYCBLLPEGOH-YMDBXOBFSA-N
MW290.34 g/mol
LogP2.68
Rot. Bonds7

About 4-[(1Z,4E)-6-(dimethylamino)-3-ethyl-2-fluorohexa-1,4-dienoxy]pyrimidine-2-carbonitrile

4-[(1Z,4E)-6-(dimethylamino)-3-ethyl-2-fluorohexa-1,4-dienoxy]pyrimidine-2-carbonitrile (PubChem CID 139439416) has the molecular formula C15H19FN4O and a molecular weight of 290.34 g/mol. Its IUPAC name is 4-[(1Z,4E)-6-(dimethylamino)-3-ethyl-2-fluorohexa-1,4-dienoxy]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-[(1Z,4E)-6-(dimethylamino)-3-ethyl-2-fluorohexa-1,4-dienoxy]pyrimidine-2-carbonitrile
PubChem CID139439416
Molecular FormulaC15H19FN4O
Molecular Weight290.34 g/mol
Exact Mass290.15
IUPAC Name4-[(1Z,4E)-6-(dimethylamino)-3-ethyl-2-fluorohexa-1,4-dienoxy]pyrimidine-2-carbonitrile
SMILESCCC(/C=C/CN(C)C)/C(F)=C/Oc1ccnc(C#N)n1
InChIInChI=1S/C15H19FN4O/c1-4-12(6-5-9-20(2)3)13(16)11-21-15-7-8-18-14(10-17)19-15/h5-8,11-12H,4,9H2,1-3H3/b6-5+,13-11-
InChIKeyBAXDYCBLLPEGOH-YMDBXOBFSA-N
XLogP2.68
TPSA62.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-2-cyclohexylvinyl]-5-fluoro-4-methoxypyrimidine
CID 121499740
Pyrimidine, 2-(1,1-difluoroethyl)-4-methoxy-
CID 22180775
4-(Difluoromethoxy)-2-propan-2-ylpyrimidine
CID 54258906
2-Propan-2-yl-4-(2,2,2-trifluoroethoxy)pyrimidine
CID 90379576
4-(2,2-Difluoropropoxy)-2-propan-2-ylpyrimidine
CID 117606001
ethane;4-[(E)-2-methylpent-2-enoxy]-2-(trifluoromethyl)pyrimidine
CID 144611036
4-(2,2-Difluoroethoxy)-2-propan-2-ylpyrimidine
CID 164735007
2-Propan-2-yl-4-(trifluoromethoxy)pyrimidine
CID 169568309
2-(Difluoromethyl)-4-(2-methylpropoxy)pyrimidine
CID 172328325
4-(Difluoromethoxy)-2-(2-methylpropyl)pyrimidine
CID 173469914
4-(2-Methylpropoxy)-2-(trifluoromethyl)pyrimidine
CID 176663742
2-Isopropyl-4-methoxypyrimidine
CID 12440894

Frequently Asked Questions

What is the IUPAC name of 4-[(1Z,4E)-6-(dimethylamino)-3-ethyl-2-fluorohexa-1,4-dienoxy]pyrimidine-2-carbonitrile?
The IUPAC name of 4-[(1Z,4E)-6-(dimethylamino)-3-ethyl-2-fluorohexa-1,4-dienoxy]pyrimidine-2-carbonitrile (CID 139439416) is 4-[(1Z,4E)-6-(dimethylamino)-3-ethyl-2-fluorohexa-1,4-dienoxy]pyrimidine-2-carbonitrile.
What is the SMILES notation for 4-[(1Z,4E)-6-(dimethylamino)-3-ethyl-2-fluorohexa-1,4-dienoxy]pyrimidine-2-carbonitrile?
The canonical SMILES for 4-[(1Z,4E)-6-(dimethylamino)-3-ethyl-2-fluorohexa-1,4-dienoxy]pyrimidine-2-carbonitrile is CCC(/C=C/CN(C)C)/C(F)=C/Oc1ccnc(C#N)n1.
What is the InChIKey of 4-[(1Z,4E)-6-(dimethylamino)-3-ethyl-2-fluorohexa-1,4-dienoxy]pyrimidine-2-carbonitrile?
The InChIKey is BAXDYCBLLPEGOH-YMDBXOBFSA-N. The full InChI is InChI=1S/C15H19FN4O/c1-4-12(6-5-9-20(2)3)13(16)11-21-15-7-8-18-14(10-17)19-15/h5-8,11-12H,4,9H2,1-3H3/b6-5+,13-11-.
What are the key properties of 4-[(1Z,4E)-6-(dimethylamino)-3-ethyl-2-fluorohexa-1,4-dienoxy]pyrimidine-2-carbonitrile?
4-[(1Z,4E)-6-(dimethylamino)-3-ethyl-2-fluorohexa-1,4-dienoxy]pyrimidine-2-carbonitrile has a molecular weight of 290.34 g/mol, XLogP of 2.68, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1Z,4E)-6-(dimethylamino)-3-ethyl-2-fluorohexa-1,4-dienoxy]pyrimidine-2-carbonitrile is sourced from PubChem (CID 139439416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).