1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-5-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]pyrimidine-2,4-dione

C20H28N5O5+ — CID 135597149

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-5-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]pyrimidine-2,4-dione
SMILESCOc1ccc(CCn2c(O)c(/C=N/N3CC[NH+](C)CC3)c(=O)[nH]c2=O)cc1OC
InChIInChI=1S/C20H27N5O5/c1-23-8-10-24(11-9-23)21-13-15-18(26)22-20(28)25(19(15)27)7-6-14-4-5-16(29-2)17(12-14)30-3/h4-5,12-13,27H,6-11H2,1-3H3,(H,22,26,28)/p+1/b21-13+
InChIKeySWDFWEOZHFOKCS-FYJGNVAPSA-O
MW418.47 g/mol
LogP-1.33
Rot. Bonds7

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-5-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]pyrimidine-2,4-dione

1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-5-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]pyrimidine-2,4-dione (PubChem CID 135597149) has the molecular formula C20H28N5O5+ and a molecular weight of 418.47 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-5-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-5-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]pyrimidine-2,4-dione
PubChem CID135597149
Molecular FormulaC20H28N5O5+
Molecular Weight418.47 g/mol
Exact Mass418.21
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-5-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]pyrimidine-2,4-dione
SMILESCOc1ccc(CCn2c(O)c(/C=N/N3CC[NH+](C)CC3)c(=O)[nH]c2=O)cc1OC
InChIInChI=1S/C20H27N5O5/c1-23-8-10-24(11-9-23)21-13-15-18(26)22-20(28)25(19(15)27)7-6-14-4-5-16(29-2)17(12-14)30-3/h4-5,12-13,27H,6-11H2,1-3H3,(H,22,26,28)/p+1/b21-13+
InChIKeySWDFWEOZHFOKCS-FYJGNVAPSA-O
XLogP-1.33
TPSA113.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 5-1.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[2-(4-fluorophenyl)ethyl]-6-hydroxy-5-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]pyrimidine-2,4-dione
CID 135562054
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(3,5-dimethoxyphenyl)methyliminomethyl]-6-hydroxypyrimidine-2,4-dione
CID 1401889
1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-5-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]iminomethyl]pyrimidine-2,4-dione
CID 135900847
1-[2-(4-fluorophenyl)ethyl]-6-hydroxy-5-[(E)-piperidin-1-yliminomethyl]pyrimidine-2,4-dione
CID 135429763
N-[(E)-[1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]pyridine-4-carboxamide
CID 135429727
1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-5-[(2-methylindol-3-ylidene)methyl]pyrimidine-2,4-dione
CID 1311695
1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-5-(indol-3-ylidenemethyl)pyrimidine-2,4-dione
CID 1322607
1-(4-bromophenyl)-6-hydroxy-5-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]pyrimidine-2,4-dione
CID 135701433
5-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dioxopyrimidin-4-olate
CID 4977134
[2-methoxy-4-[(Z)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]phenyl] furan-2-carboxylate
CID 9058604
2,6-dimethoxy-4-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]phenol
CID 135852429
1-[(4-fluorophenyl)methyl]-6-hydroxy-5-[(4-methylpiperazin-1-yl)iminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 4563166

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-5-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-5-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]pyrimidine-2,4-dione (CID 135597149) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-5-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-5-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-5-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]pyrimidine-2,4-dione is COc1ccc(CCn2c(O)c(/C=N/N3CC[NH+](C)CC3)c(=O)[nH]c2=O)cc1OC.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-5-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]pyrimidine-2,4-dione?
The InChIKey is SWDFWEOZHFOKCS-FYJGNVAPSA-O. The full InChI is InChI=1S/C20H27N5O5/c1-23-8-10-24(11-9-23)21-13-15-18(26)22-20(28)25(19(15)27)7-6-14-4-5-16(29-2)17(12-14)30-3/h4-5,12-13,27H,6-11H2,1-3H3,(H,22,26,28)/p+1/b21-13+.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-5-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]pyrimidine-2,4-dione?
1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-5-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]pyrimidine-2,4-dione has a molecular weight of 418.47 g/mol, XLogP of -1.33, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-5-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 135597149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).