1-(2-chlorophenyl)-6-hydroxy-5-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]pyrimidine-2,4-dione

C16H19ClN5O3+ — CID 135749674

IUPAC1-(2-chlorophenyl)-6-hydroxy-5-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]pyrimidine-2,4-dione
SMILESC[NH+]1CCN(/N=C/c2c(O)n(-c3ccccc3Cl)c(=O)[nH]c2=O)CC1
InChIInChI=1S/C16H18ClN5O3/c1-20-6-8-21(9-7-20)18-10-11-14(23)19-16(25)22(15(11)24)13-5-3-2-4-12(13)17/h2-5,10,24H,6-9H2,1H3,(H,19,23,25)/p+1/b18-10+
InChIKeyBNODQKUATFRCIC-VCHYOVAHSA-O
MW364.81 g/mol
LogP-0.95
Rot. Bonds3

About 1-(2-chlorophenyl)-6-hydroxy-5-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]pyrimidine-2,4-dione

1-(2-chlorophenyl)-6-hydroxy-5-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]pyrimidine-2,4-dione (PubChem CID 135749674) has the molecular formula C16H19ClN5O3+ and a molecular weight of 364.81 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-6-hydroxy-5-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(2-chlorophenyl)-6-hydroxy-5-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]pyrimidine-2,4-dione
PubChem CID135749674
Molecular FormulaC16H19ClN5O3+
Molecular Weight364.81 g/mol
Exact Mass364.12
IUPAC Name1-(2-chlorophenyl)-6-hydroxy-5-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]pyrimidine-2,4-dione
SMILESC[NH+]1CCN(/N=C/c2c(O)n(-c3ccccc3Cl)c(=O)[nH]c2=O)CC1
InChIInChI=1S/C16H18ClN5O3/c1-20-6-8-21(9-7-20)18-10-11-14(23)19-16(25)22(15(11)24)13-5-3-2-4-12(13)17/h2-5,10,24H,6-9H2,1H3,(H,19,23,25)/p+1/b18-10+
InChIKeyBNODQKUATFRCIC-VCHYOVAHSA-O
XLogP-0.95
TPSA95.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.81
LogP ≤ 5-0.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pipzn(79)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromophenyl)-6-hydroxy-5-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]pyrimidine-2,4-dione
CID 135701433
1-(2-chlorophenyl)-6-hydroxy-5-(morpholin-4-yliminomethyl)-2-sulfanylidenepyrimidin-4-one
CID 1385246
[(E)-[1-(2-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]urea
CID 135717075
1-(2-chlorophenyl)-5-[(4-ethoxyphenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione
CID 137075008
1-[2-(4-fluorophenyl)ethyl]-6-hydroxy-5-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]pyrimidine-2,4-dione
CID 135562054
1-(2-chlorophenyl)-6-hydroxy-5-[(2-hydroxyethylhydrazinylidene)methyl]pyrimidine-2,4-dione
CID 4288914
5-[(4-chloro-3-nitrophenyl)iminomethyl]-1-(2-chlorophenyl)-6-hydroxypyrimidine-2,4-dione
CID 137074698
1-(2-fluorophenyl)-6-hydroxy-5-[(E)-piperidin-1-yliminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 135421004
1-(2-chlorophenyl)-5-[[(3,4-dimethylphenyl)hydrazinylidene]methyl]-6-hydroxypyrimidine-2,4-dione
CID 137073853
1-(2-chlorophenyl)-6-hydroxy-5-[(E)-[(2R)-2-pyridin-3-ylpiperidin-1-yl]iminomethyl]pyrimidine-2,4-dione
CID 135974367
5-[(E)-azepan-1-yliminomethyl]-6-hydroxy-1-(4-iodophenyl)pyrimidine-2,4-dione
CID 135469769
6-hydroxy-5-[(E)-piperidin-1-yliminomethyl]-1-(4-propan-2-ylphenyl)pyrimidine-2,4-dione
CID 135420689

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-6-hydroxy-5-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]pyrimidine-2,4-dione?
The IUPAC name of 1-(2-chlorophenyl)-6-hydroxy-5-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]pyrimidine-2,4-dione (CID 135749674) is 1-(2-chlorophenyl)-6-hydroxy-5-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-(2-chlorophenyl)-6-hydroxy-5-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-(2-chlorophenyl)-6-hydroxy-5-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]pyrimidine-2,4-dione is C[NH+]1CCN(/N=C/c2c(O)n(-c3ccccc3Cl)c(=O)[nH]c2=O)CC1.
What is the InChIKey of 1-(2-chlorophenyl)-6-hydroxy-5-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]pyrimidine-2,4-dione?
The InChIKey is BNODQKUATFRCIC-VCHYOVAHSA-O. The full InChI is InChI=1S/C16H18ClN5O3/c1-20-6-8-21(9-7-20)18-10-11-14(23)19-16(25)22(15(11)24)13-5-3-2-4-12(13)17/h2-5,10,24H,6-9H2,1H3,(H,19,23,25)/p+1/b18-10+.
What are the key properties of 1-(2-chlorophenyl)-6-hydroxy-5-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]pyrimidine-2,4-dione?
1-(2-chlorophenyl)-6-hydroxy-5-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]pyrimidine-2,4-dione has a molecular weight of 364.81 g/mol, XLogP of -0.95, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-6-hydroxy-5-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 135749674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).