4-methyl-2-[5-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenoxy]pentylsulfanyl]-1H-pyrimidin-6-one

C24H25N3O4S — CID 135697570

IUPAC4-methyl-2-[5-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenoxy]pentylsulfanyl]-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(SCCCCCOc2ccc(/C=C/c3ccc([N+](=O)[O-])cc3)cc2)n1
InChIInChI=1S/C24H25N3O4S/c1-18-17-23(28)26-24(25-18)32-16-4-2-3-15-31-22-13-9-20(10-14-22)6-5-19-7-11-21(12-8-19)27(29)30/h5-14,17H,2-4,15-16H2,1H3,(H,25,26,28)/b6-5+
InChIKeyXSLPGMREVOCYNN-AATRIKPKSA-N
MW451.55 g/mol
LogP5.50
Rot. Bonds11

About 4-methyl-2-[5-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenoxy]pentylsulfanyl]-1H-pyrimidin-6-one

4-methyl-2-[5-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenoxy]pentylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 135697570) has the molecular formula C24H25N3O4S and a molecular weight of 451.55 g/mol. Its IUPAC name is 4-methyl-2-[5-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenoxy]pentylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-methyl-2-[5-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenoxy]pentylsulfanyl]-1H-pyrimidin-6-one
PubChem CID135697570
Molecular FormulaC24H25N3O4S
Molecular Weight451.55 g/mol
Exact Mass451.16
IUPAC Name4-methyl-2-[5-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenoxy]pentylsulfanyl]-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(SCCCCCOc2ccc(/C=C/c3ccc([N+](=O)[O-])cc3)cc2)n1
InChIInChI=1S/C24H25N3O4S/c1-18-17-23(28)26-24(25-18)32-16-4-2-3-15-31-22-13-9-20(10-14-22)6-5-19-7-11-21(12-8-19)27(29)30/h5-14,17H,2-4,15-16H2,1H3,(H,25,26,28)/b6-5+
InChIKeyXSLPGMREVOCYNN-AATRIKPKSA-N
XLogP5.50
TPSA98.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.55
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 4-methyl-2-[5-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenoxy]pentylsulfanyl]-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[5-(4-nitrophenoxy)pentylsulfanyl]-4,5-diphenyl-1H-imidazole
CID 10411893
4-methyl-2-[2-(4-propan-2-yloxyphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one
CID 135435935
2-[(4-butoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
CID 137201107
11-[4-[2-(4-nitrophenyl)ethenyl]phenoxy]undecyl 2-methylprop-2-enoate
CID 54394617
4-amino-2-[4-(4-chlorophenoxy)butylsulfanyl]-1H-pyrimidin-6-one
CID 136685962
1-nitro-4-(5-propan-2-ylsulfanylpentoxy)benzene
CID 2232581
2-[3-(4-methylphenoxy)propylsulfanyl]-4-(phenoxymethyl)-1H-pyrimidin-6-one
CID 136687452
ethyl 2-[(E)-2-(4-hexoxyphenyl)ethenyl]-5-nitropyridine-3-carboxylate
CID 7598135
1-nitro-4-octadecoxybenzene
CID 4258205
formic acid;1-hexoxy-4-nitrobenzene
CID 171658812
4-methyl-2-(3-phenylprop-2-enylsulfanyl)-1H-pyrimidin-6-one
CID 135495034
N-[(E)-[3,5-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]phenyl]methylideneamino]-4-nitroaniline
CID 177407664

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[5-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenoxy]pentylsulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-methyl-2-[5-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenoxy]pentylsulfanyl]-1H-pyrimidin-6-one (CID 135697570) is 4-methyl-2-[5-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenoxy]pentylsulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-methyl-2-[5-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenoxy]pentylsulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-methyl-2-[5-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenoxy]pentylsulfanyl]-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(SCCCCCOc2ccc(/C=C/c3ccc([N+](=O)[O-])cc3)cc2)n1.
What is the InChIKey of 4-methyl-2-[5-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenoxy]pentylsulfanyl]-1H-pyrimidin-6-one?
The InChIKey is XSLPGMREVOCYNN-AATRIKPKSA-N. The full InChI is InChI=1S/C24H25N3O4S/c1-18-17-23(28)26-24(25-18)32-16-4-2-3-15-31-22-13-9-20(10-14-22)6-5-19-7-11-21(12-8-19)27(29)30/h5-14,17H,2-4,15-16H2,1H3,(H,25,26,28)/b6-5+.
What are the key properties of 4-methyl-2-[5-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenoxy]pentylsulfanyl]-1H-pyrimidin-6-one?
4-methyl-2-[5-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenoxy]pentylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 451.55 g/mol, XLogP of 5.50, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[5-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenoxy]pentylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135697570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).