(2E,4E)-1-(4-pyrimidin-2-ylpiperazin-1-yl)hexa-2,4-dien-1-one

C14H18N4O — CID 26758368

IUPAC(2E,4E)-1-(4-pyrimidin-2-ylpiperazin-1-yl)hexa-2,4-dien-1-one
SMILESC/C=C/C=C/C(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C14H18N4O/c1-2-3-4-6-13(19)17-9-11-18(12-10-17)14-15-7-5-8-16-14/h2-8H,9-12H2,1H3/b3-2+,6-4+
InChIKeyOIWDRXVIWHHDLY-WJPDYIDTSA-N
MW258.32 g/mol
LogP1.26
Rot. Bonds3

About (2E,4E)-1-(4-pyrimidin-2-ylpiperazin-1-yl)hexa-2,4-dien-1-one

(2E,4E)-1-(4-pyrimidin-2-ylpiperazin-1-yl)hexa-2,4-dien-1-one (PubChem CID 26758368) has the molecular formula C14H18N4O and a molecular weight of 258.32 g/mol. Its IUPAC name is (2E,4E)-1-(4-pyrimidin-2-ylpiperazin-1-yl)hexa-2,4-dien-1-one.

Molecular Properties

Compound Name(2E,4E)-1-(4-pyrimidin-2-ylpiperazin-1-yl)hexa-2,4-dien-1-one
PubChem CID26758368
Molecular FormulaC14H18N4O
Molecular Weight258.32 g/mol
Exact Mass258.15
IUPAC Name(2E,4E)-1-(4-pyrimidin-2-ylpiperazin-1-yl)hexa-2,4-dien-1-one
SMILESC/C=C/C=C/C(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C14H18N4O/c1-2-3-4-6-13(19)17-9-11-18(12-10-17)14-15-7-5-8-16-14/h2-8H,9-12H2,1H3/b3-2+,6-4+
InChIKeyOIWDRXVIWHHDLY-WJPDYIDTSA-N
XLogP1.26
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-methylphenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 896401
1-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]but-2-en-1-one
CID 171153216
1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]but-2-en-1-one
CID 78968098
1,2-bis(4-pyrimidin-2-ylpiperazin-1-yl)ethane-1,2-dione
CID 3412822
(E)-1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-thiophen-3-ylprop-2-en-1-one
CID 9168487
(E)-3-[4-(methoxymethoxy)phenyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 110498574
3-(3-chlorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 3477778
(4-pyrimidin-2-ylpiperazin-1-yl)-pyrrolidin-1-ylmethanone
CID 108987866
(2Z,4E)-1-[4-[(5R)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]piperazin-1-yl]hexa-2,4-dien-1-one
CID 100832897
(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 8023208
2-amino-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one;dihydrochloride
CID 163198677
(E)-1-[4-[4-(4-tert-butylphenyl)pyrimidin-2-yl]piperazin-1-yl]but-2-en-1-one
CID 45481240

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-1-(4-pyrimidin-2-ylpiperazin-1-yl)hexa-2,4-dien-1-one?
The IUPAC name of (2E,4E)-1-(4-pyrimidin-2-ylpiperazin-1-yl)hexa-2,4-dien-1-one (CID 26758368) is (2E,4E)-1-(4-pyrimidin-2-ylpiperazin-1-yl)hexa-2,4-dien-1-one.
What is the SMILES notation for (2E,4E)-1-(4-pyrimidin-2-ylpiperazin-1-yl)hexa-2,4-dien-1-one?
The canonical SMILES for (2E,4E)-1-(4-pyrimidin-2-ylpiperazin-1-yl)hexa-2,4-dien-1-one is C/C=C/C=C/C(=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of (2E,4E)-1-(4-pyrimidin-2-ylpiperazin-1-yl)hexa-2,4-dien-1-one?
The InChIKey is OIWDRXVIWHHDLY-WJPDYIDTSA-N. The full InChI is InChI=1S/C14H18N4O/c1-2-3-4-6-13(19)17-9-11-18(12-10-17)14-15-7-5-8-16-14/h2-8H,9-12H2,1H3/b3-2+,6-4+.
What are the key properties of (2E,4E)-1-(4-pyrimidin-2-ylpiperazin-1-yl)hexa-2,4-dien-1-one?
(2E,4E)-1-(4-pyrimidin-2-ylpiperazin-1-yl)hexa-2,4-dien-1-one has a molecular weight of 258.32 g/mol, XLogP of 1.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-1-(4-pyrimidin-2-ylpiperazin-1-yl)hexa-2,4-dien-1-one is sourced from PubChem (CID 26758368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).