5-[[4-(4-acetylpiperazin-1-yl)phenyl]iminomethyl]-1-(4-chlorophenyl)-6-hydroxypyrimidine-2,4-dione

C23H22ClN5O4 — CID 1400189

IUPAC5-[[4-(4-acetylpiperazin-1-yl)phenyl]iminomethyl]-1-(4-chlorophenyl)-6-hydroxypyrimidine-2,4-dione
SMILESCC(=O)N1CCN(c2ccc(/N=C/c3c(O)n(-c4ccc(Cl)cc4)c(=O)[nH]c3=O)cc2)CC1
InChIInChI=1S/C23H22ClN5O4/c1-15(30)27-10-12-28(13-11-27)18-8-4-17(5-9-18)25-14-20-21(31)26-23(33)29(22(20)32)19-6-2-16(24)3-7-19/h2-9,14,32H,10-13H2,1H3,(H,26,31,33)/b25-14+
InChIKeyQNDDFLUYZZWEKO-AFUMVMLFSA-N
MW467.91 g/mol
LogP2.30
Rot. Bonds4

About 5-[[4-(4-acetylpiperazin-1-yl)phenyl]iminomethyl]-1-(4-chlorophenyl)-6-hydroxypyrimidine-2,4-dione

5-[[4-(4-acetylpiperazin-1-yl)phenyl]iminomethyl]-1-(4-chlorophenyl)-6-hydroxypyrimidine-2,4-dione (PubChem CID 1400189) has the molecular formula C23H22ClN5O4 and a molecular weight of 467.91 g/mol. Its IUPAC name is 5-[[4-(4-acetylpiperazin-1-yl)phenyl]iminomethyl]-1-(4-chlorophenyl)-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-(4-acetylpiperazin-1-yl)phenyl]iminomethyl]-1-(4-chlorophenyl)-6-hydroxypyrimidine-2,4-dione
PubChem CID1400189
Molecular FormulaC23H22ClN5O4
Molecular Weight467.91 g/mol
Exact Mass467.14
IUPAC Name5-[[4-(4-acetylpiperazin-1-yl)phenyl]iminomethyl]-1-(4-chlorophenyl)-6-hydroxypyrimidine-2,4-dione
SMILESCC(=O)N1CCN(c2ccc(/N=C/c3c(O)n(-c4ccc(Cl)cc4)c(=O)[nH]c3=O)cc2)CC1
InChIInChI=1S/C23H22ClN5O4/c1-15(30)27-10-12-28(13-11-27)18-8-4-17(5-9-18)25-14-20-21(31)26-23(33)29(22(20)32)19-6-2-16(24)3-7-19/h2-9,14,32H,10-13H2,1H3,(H,26,31,33)/b25-14+
InChIKeyQNDDFLUYZZWEKO-AFUMVMLFSA-N
XLogP2.30
TPSA111.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.91
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(5Z)-3-(3-chlorophenyl)-6-hydroxy-5-({[3-(morpholin-4-yl)propyl]amino}methylidene)pyrimidine-2,4(3H,5H)-dione
CID 662444
(5E)-3-(4-chlorophenyl)-5-({[4-(diethylamino)phenyl]amino}methylidene)-6-hydroxypyrimidine-2,4(3H,5H)-dione
CID 1394234
(5Z)-5-[[4-(diethylamino)anilino]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 1967839
(5E)-5-[[4-(4-acetylpiperazin-1-yl)anilino]methylidene]-1-benzyl-1,3-diazinane-2,4,6-trione
CID 4394541
(5E)-1-(4-chlorophenyl)-5-[1-(2-piperidin-1-ylethylamino)ethylidene]-1,3-diazinane-2,4,6-trione
CID 4921749
(5E)-3-(3-chlorophenyl)-6-hydroxy-5-({[2-(piperidin-1-yl)ethyl]amino}methylidene)pyrimidine-2,4(3H,5H)-dione
CID 1605831
4-(2-(((1,3-dimethyl-2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)ethyl)-N-phenylpiperazine-1-carboxamide
CID 2863723
(5Z)-3-(2-chlorophenyl)-6-hydroxy-5-({[2-(piperidin-1-yl)ethyl]amino}methylidene)pyrimidine-2,4(3H,5H)-dione
CID 1571583
(5E)-1-(2-chlorophenyl)-5-({[2-(piperazin-1-yl)ethyl]amino}methylidene)-2-sulfanylpyrimidine-4,6(1H,5H)-dione
CID 1913811
1-(4-Chlorophenyl)-5-[[4-(4-morpholinyl)anilino]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3788972
(5E)-1-(4-chlorophenyl)-5-[(2-piperidin-1-ylethylamino)methylidene]-1,3-diazinane-2,4,6-trione
CID 1559623
(E)-1-(3-chlorophenyl)-5-(((2-(piperazin-1-yl)ethyl)amino)methylene)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
CID 1608605

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(4-acetylpiperazin-1-yl)phenyl]iminomethyl]-1-(4-chlorophenyl)-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 5-[[4-(4-acetylpiperazin-1-yl)phenyl]iminomethyl]-1-(4-chlorophenyl)-6-hydroxypyrimidine-2,4-dione (CID 1400189) is 5-[[4-(4-acetylpiperazin-1-yl)phenyl]iminomethyl]-1-(4-chlorophenyl)-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 5-[[4-(4-acetylpiperazin-1-yl)phenyl]iminomethyl]-1-(4-chlorophenyl)-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 5-[[4-(4-acetylpiperazin-1-yl)phenyl]iminomethyl]-1-(4-chlorophenyl)-6-hydroxypyrimidine-2,4-dione is CC(=O)N1CCN(c2ccc(/N=C/c3c(O)n(-c4ccc(Cl)cc4)c(=O)[nH]c3=O)cc2)CC1.
What is the InChIKey of 5-[[4-(4-acetylpiperazin-1-yl)phenyl]iminomethyl]-1-(4-chlorophenyl)-6-hydroxypyrimidine-2,4-dione?
The InChIKey is QNDDFLUYZZWEKO-AFUMVMLFSA-N. The full InChI is InChI=1S/C23H22ClN5O4/c1-15(30)27-10-12-28(13-11-27)18-8-4-17(5-9-18)25-14-20-21(31)26-23(33)29(22(20)32)19-6-2-16(24)3-7-19/h2-9,14,32H,10-13H2,1H3,(H,26,31,33)/b25-14+.
What are the key properties of 5-[[4-(4-acetylpiperazin-1-yl)phenyl]iminomethyl]-1-(4-chlorophenyl)-6-hydroxypyrimidine-2,4-dione?
5-[[4-(4-acetylpiperazin-1-yl)phenyl]iminomethyl]-1-(4-chlorophenyl)-6-hydroxypyrimidine-2,4-dione has a molecular weight of 467.91 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(4-acetylpiperazin-1-yl)phenyl]iminomethyl]-1-(4-chlorophenyl)-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 1400189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).