6-[(2E)-penta-2,4-dien-2-yl]-4,5-dihydropyrimidine-4-carbonitrile

C10H11N3 — CID 130243377

IUPAC6-[(2E)-penta-2,4-dien-2-yl]-4,5-dihydropyrimidine-4-carbonitrile
SMILESC=C/C=C(\C)C1=NC=NC(C#N)C1
InChIInChI=1S/C10H11N3/c1-3-4-8(2)10-5-9(6-11)12-7-13-10/h3-4,7,9H,1,5H2,2H3/b8-4+
InChIKeyNZQQYNWMSOHGOF-XBXARRHUSA-N
MW173.22 g/mol
LogP1.88
Rot. Bonds2

About 6-[(2E)-penta-2,4-dien-2-yl]-4,5-dihydropyrimidine-4-carbonitrile

6-[(2E)-penta-2,4-dien-2-yl]-4,5-dihydropyrimidine-4-carbonitrile (PubChem CID 130243377) has the molecular formula C10H11N3 and a molecular weight of 173.22 g/mol. Its IUPAC name is 6-[(2E)-penta-2,4-dien-2-yl]-4,5-dihydropyrimidine-4-carbonitrile.

Molecular Properties

Compound Name6-[(2E)-penta-2,4-dien-2-yl]-4,5-dihydropyrimidine-4-carbonitrile
PubChem CID130243377
Molecular FormulaC10H11N3
Molecular Weight173.22 g/mol
Exact Mass173.10
IUPAC Name6-[(2E)-penta-2,4-dien-2-yl]-4,5-dihydropyrimidine-4-carbonitrile
SMILESC=C/C=C(\C)C1=NC=NC(C#N)C1
InChIInChI=1S/C10H11N3/c1-3-4-8(2)10-5-9(6-11)12-7-13-10/h3-4,7,9H,1,5H2,2H3/b8-4+
InChIKeyNZQQYNWMSOHGOF-XBXARRHUSA-N
XLogP1.88
TPSA48.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.22
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Methyl-8,8a-dihydroquinazoline
CID 144841983
2-[(2S)-2-[(2Z)-penta-2,4-dien-2-yl]-2,3-dihydropyridin-6-yl]acetonitrile
CID 149442885
6-[(E)-but-2-en-2-yl]-4,5-dihydropyrimidine-4-carbonitrile
CID 166651473
2-(6-cyclopenta-1,3-dien-1-yl-2-methyl-3-propan-2-ylidene-2H-pyridin-4-yl)prop-2-enenitrile
CID 144940300

Frequently Asked Questions

What is the IUPAC name of 6-[(2E)-penta-2,4-dien-2-yl]-4,5-dihydropyrimidine-4-carbonitrile?
The IUPAC name of 6-[(2E)-penta-2,4-dien-2-yl]-4,5-dihydropyrimidine-4-carbonitrile (CID 130243377) is 6-[(2E)-penta-2,4-dien-2-yl]-4,5-dihydropyrimidine-4-carbonitrile.
What is the SMILES notation for 6-[(2E)-penta-2,4-dien-2-yl]-4,5-dihydropyrimidine-4-carbonitrile?
The canonical SMILES for 6-[(2E)-penta-2,4-dien-2-yl]-4,5-dihydropyrimidine-4-carbonitrile is C=C/C=C(\C)C1=NC=NC(C#N)C1.
What is the InChIKey of 6-[(2E)-penta-2,4-dien-2-yl]-4,5-dihydropyrimidine-4-carbonitrile?
The InChIKey is NZQQYNWMSOHGOF-XBXARRHUSA-N. The full InChI is InChI=1S/C10H11N3/c1-3-4-8(2)10-5-9(6-11)12-7-13-10/h3-4,7,9H,1,5H2,2H3/b8-4+.
What are the key properties of 6-[(2E)-penta-2,4-dien-2-yl]-4,5-dihydropyrimidine-4-carbonitrile?
6-[(2E)-penta-2,4-dien-2-yl]-4,5-dihydropyrimidine-4-carbonitrile has a molecular weight of 173.22 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2E)-penta-2,4-dien-2-yl]-4,5-dihydropyrimidine-4-carbonitrile is sourced from PubChem (CID 130243377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).