methyl 4-[3-methoxy-4-[2-[(2E)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate

C24H24N4O6S — CID 23099683

IUPACmethyl 4-[3-methoxy-4-[2-[(2E)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)c1c(-c2ccc(OCC(=O)N/N=C/c3ccc(SC)cc3)c(OC)c2)nc(=O)[nH]c1C
InChIInChI=1S/C24H24N4O6S/c1-14-21(23(30)33-3)22(27-24(31)26-14)16-7-10-18(19(11-16)32-2)34-13-20(29)28-25-12-15-5-8-17(35-4)9-6-15/h5-12H,13H2,1-4H3,(H,28,29)(H,26,27,31)/b25-12+
InChIKeySGJQWWLSOUWNBJ-BRJLIKDPSA-N
MW496.55 g/mol
LogP2.79
Rot. Bonds9

About methyl 4-[3-methoxy-4-[2-[(2E)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate

methyl 4-[3-methoxy-4-[2-[(2E)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate (PubChem CID 23099683) has the molecular formula C24H24N4O6S and a molecular weight of 496.55 g/mol. Its IUPAC name is methyl 4-[3-methoxy-4-[2-[(2E)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-methoxy-4-[2-[(2E)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
PubChem CID23099683
Molecular FormulaC24H24N4O6S
Molecular Weight496.55 g/mol
Exact Mass496.14
IUPAC Namemethyl 4-[3-methoxy-4-[2-[(2E)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)c1c(-c2ccc(OCC(=O)N/N=C/c3ccc(SC)cc3)c(OC)c2)nc(=O)[nH]c1C
InChIInChI=1S/C24H24N4O6S/c1-14-21(23(30)33-3)22(27-24(31)26-14)16-7-10-18(19(11-16)32-2)34-13-20(29)28-25-12-15-5-8-17(35-4)9-6-15/h5-12H,13H2,1-4H3,(H,28,29)(H,26,27,31)/b25-12+
InChIKeySGJQWWLSOUWNBJ-BRJLIKDPSA-N
XLogP2.79
TPSA131.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.55
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[4-[2-[(2Z)-2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 6261733
ethyl 4-[4-[2-[2-[(5-iodofuran-2-yl)methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 5065688
methyl 4-[3-methoxy-4-[2-[2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3686774
2-(4-methoxyphenoxy)-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide
CID 5426289
2-(2-chlorophenoxy)-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide
CID 5426500
2-(1,6-dibromonaphthalen-2-yl)oxy-N-[(4-methylsulfanylphenyl)methylideneamino]acetamide
CID 3350501
N-[(3,4-dimethoxyphenyl)methylideneamino]-2-(4-methoxyphenoxy)acetamide
CID 4041679
2-(4-chloro-3-methylphenoxy)-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide
CID 5426403
2-(6-bromonaphthalen-2-yl)oxy-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]acetamide
CID 164664824
methyl 4-[4-[2-[2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4140338
3,4,5-trimethoxy-N-[2-[(2Z)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 6083724
N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-2-(2-methylphenoxy)acetamide
CID 19189977

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-methoxy-4-[2-[(2E)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-[3-methoxy-4-[2-[(2E)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate (CID 23099683) is methyl 4-[3-methoxy-4-[2-[(2E)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-[3-methoxy-4-[2-[(2E)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-[3-methoxy-4-[2-[(2E)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate is COC(=O)c1c(-c2ccc(OCC(=O)N/N=C/c3ccc(SC)cc3)c(OC)c2)nc(=O)[nH]c1C.
What is the InChIKey of methyl 4-[3-methoxy-4-[2-[(2E)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate?
The InChIKey is SGJQWWLSOUWNBJ-BRJLIKDPSA-N. The full InChI is InChI=1S/C24H24N4O6S/c1-14-21(23(30)33-3)22(27-24(31)26-14)16-7-10-18(19(11-16)32-2)34-13-20(29)28-25-12-15-5-8-17(35-4)9-6-15/h5-12H,13H2,1-4H3,(H,28,29)(H,26,27,31)/b25-12+.
What are the key properties of methyl 4-[3-methoxy-4-[2-[(2E)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate?
methyl 4-[3-methoxy-4-[2-[(2E)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate has a molecular weight of 496.55 g/mol, XLogP of 2.79, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-methoxy-4-[2-[(2E)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 23099683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).