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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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).