(E)-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)pent-1-en-3-one;hydrochloride

C22H29ClN4O4 — CID 6445515

IUPAC(E)-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)pent-1-en-3-one;hydrochloride
SMILESCOc1cc(/C=C/C(=O)CCN2CCN(c3ncccn3)CC2)cc(OC)c1OC.Cl
InChIInChI=1S/C22H28N4O4.ClH/c1-28-19-15-17(16-20(29-2)21(19)30-3)5-6-18(27)7-10-25-11-13-26(14-12-25)22-23-8-4-9-24-22;/h4-6,8-9,15-16H,7,10-14H2,1-3H3;1H/b6-5+;
InChIKeyHPRYBDMNZMRAKJ-IPZCTEOASA-N
MW448.95 g/mol
LogP2.72
Rot. Bonds9

About (E)-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)pent-1-en-3-one;hydrochloride

(E)-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)pent-1-en-3-one;hydrochloride (PubChem CID 6445515) has the molecular formula C22H29ClN4O4 and a molecular weight of 448.95 g/mol. Its IUPAC name is (E)-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)pent-1-en-3-one;hydrochloride.

Molecular Properties

Compound Name(E)-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)pent-1-en-3-one;hydrochloride
PubChem CID6445515
Molecular FormulaC22H29ClN4O4
Molecular Weight448.95 g/mol
Exact Mass448.19
IUPAC Name(E)-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)pent-1-en-3-one;hydrochloride
SMILESCOc1cc(/C=C/C(=O)CCN2CCN(c3ncccn3)CC2)cc(OC)c1OC.Cl
InChIInChI=1S/C22H28N4O4.ClH/c1-28-19-15-17(16-20(29-2)21(19)30-3)5-6-18(27)7-10-25-11-13-26(14-12-25)22-23-8-4-9-24-22;/h4-6,8-9,15-16H,7,10-14H2,1-3H3;1H/b6-5+;
InChIKeyHPRYBDMNZMRAKJ-IPZCTEOASA-N
XLogP2.72
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.95
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)pent-1-en-3-one;hydrochloride?
The IUPAC name of (E)-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)pent-1-en-3-one;hydrochloride (CID 6445515) is (E)-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)pent-1-en-3-one;hydrochloride.
What is the SMILES notation for (E)-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)pent-1-en-3-one;hydrochloride?
The canonical SMILES for (E)-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)pent-1-en-3-one;hydrochloride is COc1cc(/C=C/C(=O)CCN2CCN(c3ncccn3)CC2)cc(OC)c1OC.Cl.
What is the InChIKey of (E)-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)pent-1-en-3-one;hydrochloride?
The InChIKey is HPRYBDMNZMRAKJ-IPZCTEOASA-N. The full InChI is InChI=1S/C22H28N4O4.ClH/c1-28-19-15-17(16-20(29-2)21(19)30-3)5-6-18(27)7-10-25-11-13-26(14-12-25)22-23-8-4-9-24-22;/h4-6,8-9,15-16H,7,10-14H2,1-3H3;1H/b6-5+;.
What are the key properties of (E)-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)pent-1-en-3-one;hydrochloride?
(E)-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)pent-1-en-3-one;hydrochloride has a molecular weight of 448.95 g/mol, XLogP of 2.72, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)pent-1-en-3-one;hydrochloride is sourced from PubChem (CID 6445515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).