4-[[6-hydroxy-2,4-dioxo-1-(2-phenylethyl)pyrimidin-5-yl]methylideneamino]-3-methoxy-N-(2-methylphenyl)benzenesulfonamide

C27H26N4O6S — CID 137070678

IUPAC4-[[6-hydroxy-2,4-dioxo-1-(2-phenylethyl)pyrimidin-5-yl]methylideneamino]-3-methoxy-N-(2-methylphenyl)benzenesulfonamide
SMILESCOc1cc(S(=O)(=O)Nc2ccccc2C)ccc1/N=C/c1c(O)n(CCc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C27H26N4O6S/c1-18-8-6-7-11-22(18)30-38(35,36)20-12-13-23(24(16-20)37-2)28-17-21-25(32)29-27(34)31(26(21)33)15-14-19-9-4-3-5-10-19/h3-13,16-17,30,33H,14-15H2,1-2H3,(H,29,32,34)/b28-17+
InChIKeySWTPUILXFKTNLE-OGLMXYFKSA-N
MW534.59 g/mol
LogP3.35
Rot. Bonds9

About 4-[[6-hydroxy-2,4-dioxo-1-(2-phenylethyl)pyrimidin-5-yl]methylideneamino]-3-methoxy-N-(2-methylphenyl)benzenesulfonamide

4-[[6-hydroxy-2,4-dioxo-1-(2-phenylethyl)pyrimidin-5-yl]methylideneamino]-3-methoxy-N-(2-methylphenyl)benzenesulfonamide (PubChem CID 137070678) has the molecular formula C27H26N4O6S and a molecular weight of 534.59 g/mol. Its IUPAC name is 4-[[6-hydroxy-2,4-dioxo-1-(2-phenylethyl)pyrimidin-5-yl]methylideneamino]-3-methoxy-N-(2-methylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[6-hydroxy-2,4-dioxo-1-(2-phenylethyl)pyrimidin-5-yl]methylideneamino]-3-methoxy-N-(2-methylphenyl)benzenesulfonamide
PubChem CID137070678
Molecular FormulaC27H26N4O6S
Molecular Weight534.59 g/mol
Exact Mass534.16
IUPAC Name4-[[6-hydroxy-2,4-dioxo-1-(2-phenylethyl)pyrimidin-5-yl]methylideneamino]-3-methoxy-N-(2-methylphenyl)benzenesulfonamide
SMILESCOc1cc(S(=O)(=O)Nc2ccccc2C)ccc1/N=C/c1c(O)n(CCc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C27H26N4O6S/c1-18-8-6-7-11-22(18)30-38(35,36)20-12-13-23(24(16-20)37-2)28-17-21-25(32)29-27(34)31(26(21)33)15-14-19-9-4-3-5-10-19/h3-13,16-17,30,33H,14-15H2,1-2H3,(H,29,32,34)/b28-17+
InChIKeySWTPUILXFKTNLE-OGLMXYFKSA-N
XLogP3.35
TPSA142.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.59
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]-3-methoxy-N-(2-methylphenyl)benzenesulfonamide
CID 2879270
N-(2-bromophenyl)-4-[[6-hydroxy-2,4-dioxo-1-(2-phenylethyl)pyrimidin-5-yl]methylideneamino]benzenesulfonamide
CID 137070684
6-hydroxy-5-(naphthalen-1-yliminomethyl)-1-(2-phenylethyl)pyrimidine-2,4-dione
CID 137073461
5-[(2,4-difluorophenyl)iminomethyl]-6-hydroxy-1-(2-phenylethyl)pyrimidine-2,4-dione
CID 137075421
4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-methoxy-N-(2-methylphenyl)benzenesulfonamide
CID 1002919
1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-5-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]iminomethyl]pyrimidine-2,4-dione
CID 135900847
6-hydroxy-5-[(2-methoxyphenyl)iminomethyl]-1-(2-methylphenyl)pyrimidine-2,4-dione
CID 1377896
3-methoxy-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-N-phenylbenzenesulfonamide
CID 1104332
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(3,5-dimethoxyphenyl)methyliminomethyl]-6-hydroxypyrimidine-2,4-dione
CID 1401889
methyl 2-[(1-benzyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-4,5-dimethoxybenzoate
CID 3928481
1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-5-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]pyrimidine-2,4-dione
CID 135597149
N-[(E)-[1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]pyridine-4-carboxamide
CID 135429727

Frequently Asked Questions

What is the IUPAC name of 4-[[6-hydroxy-2,4-dioxo-1-(2-phenylethyl)pyrimidin-5-yl]methylideneamino]-3-methoxy-N-(2-methylphenyl)benzenesulfonamide?
The IUPAC name of 4-[[6-hydroxy-2,4-dioxo-1-(2-phenylethyl)pyrimidin-5-yl]methylideneamino]-3-methoxy-N-(2-methylphenyl)benzenesulfonamide (CID 137070678) is 4-[[6-hydroxy-2,4-dioxo-1-(2-phenylethyl)pyrimidin-5-yl]methylideneamino]-3-methoxy-N-(2-methylphenyl)benzenesulfonamide.
What is the SMILES notation for 4-[[6-hydroxy-2,4-dioxo-1-(2-phenylethyl)pyrimidin-5-yl]methylideneamino]-3-methoxy-N-(2-methylphenyl)benzenesulfonamide?
The canonical SMILES for 4-[[6-hydroxy-2,4-dioxo-1-(2-phenylethyl)pyrimidin-5-yl]methylideneamino]-3-methoxy-N-(2-methylphenyl)benzenesulfonamide is COc1cc(S(=O)(=O)Nc2ccccc2C)ccc1/N=C/c1c(O)n(CCc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of 4-[[6-hydroxy-2,4-dioxo-1-(2-phenylethyl)pyrimidin-5-yl]methylideneamino]-3-methoxy-N-(2-methylphenyl)benzenesulfonamide?
The InChIKey is SWTPUILXFKTNLE-OGLMXYFKSA-N. The full InChI is InChI=1S/C27H26N4O6S/c1-18-8-6-7-11-22(18)30-38(35,36)20-12-13-23(24(16-20)37-2)28-17-21-25(32)29-27(34)31(26(21)33)15-14-19-9-4-3-5-10-19/h3-13,16-17,30,33H,14-15H2,1-2H3,(H,29,32,34)/b28-17+.
What are the key properties of 4-[[6-hydroxy-2,4-dioxo-1-(2-phenylethyl)pyrimidin-5-yl]methylideneamino]-3-methoxy-N-(2-methylphenyl)benzenesulfonamide?
4-[[6-hydroxy-2,4-dioxo-1-(2-phenylethyl)pyrimidin-5-yl]methylideneamino]-3-methoxy-N-(2-methylphenyl)benzenesulfonamide has a molecular weight of 534.59 g/mol, XLogP of 3.35, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-hydroxy-2,4-dioxo-1-(2-phenylethyl)pyrimidin-5-yl]methylideneamino]-3-methoxy-N-(2-methylphenyl)benzenesulfonamide is sourced from PubChem (CID 137070678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).