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

C25H25N5O10 — CID 6261733

IUPACmethyl 4-[4-[2-[(2Z)-2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)c1c(-c2ccc(OCC(=O)N/N=C\c3cc(OC)c(OC)cc3[N+](=O)[O-])c(OC)c2)nc(=O)[nH]c1C
InChIInChI=1S/C25H25N5O10/c1-13-22(24(32)39-5)23(28-25(33)27-13)14-6-7-17(18(8-14)36-2)40-12-21(31)29-26-11-15-9-19(37-3)20(38-4)10-16(15)30(34)35/h6-11H,12H2,1-5H3,(H,29,31)(H,27,28,33)/b26-11-
InChIKeyNCPKDXRZBHJHKG-RAWMCFOBSA-N
MW555.50 g/mol
LogP2.00
Rot. Bonds11

About 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

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 (PubChem CID 6261733) has the molecular formula C25H25N5O10 and a molecular weight of 555.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 4-[4-[2-[(2Z)-2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
PubChem CID6261733
Molecular FormulaC25H25N5O10
Molecular Weight555.50 g/mol
Exact Mass555.16
IUPAC Namemethyl 4-[4-[2-[(2Z)-2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)c1c(-c2ccc(OCC(=O)N/N=C\c3cc(OC)c(OC)cc3[N+](=O)[O-])c(OC)c2)nc(=O)[nH]c1C
InChIInChI=1S/C25H25N5O10/c1-13-22(24(32)39-5)23(28-25(33)27-13)14-6-7-17(18(8-14)36-2)40-12-21(31)29-26-11-15-9-19(37-3)20(38-4)10-16(15)30(34)35/h6-11H,12H2,1-5H3,(H,29,31)(H,27,28,33)/b26-11-
InChIKeyNCPKDXRZBHJHKG-RAWMCFOBSA-N
XLogP2.00
TPSA193.57 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.50
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

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CID 23099683
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
N-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-2-(2,5-dimethylphenoxy)acetamide
CID 9315979
N-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-2-(4-methylphenyl)acetamide
CID 126371292
N-[(E)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126249967
methyl 2-[4-[(carbamoylhydrazinylidene)methyl]-2-methoxy-5-nitrophenoxy]acetate
CID 168533162
2-(4-bromo-2-methoxyphenoxy)-N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide
CID 135420094
N-[(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-4-methoxybenzamide
CID 4631028
N-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-4-methoxybenzamide
CID 6169330
2-(4-bromo-2-nitrophenoxy)-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 1381696
N-[(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-4-phenylbenzamide
CID 1010029
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CID 5344300

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1c(-c2ccc(OCC(=O)N/N=C\c3cc(OC)c(OC)cc3[N+](=O)[O-])c(OC)c2)nc(=O)[nH]c1C.
What is the InChIKey of 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?
The InChIKey is NCPKDXRZBHJHKG-RAWMCFOBSA-N. The full InChI is InChI=1S/C25H25N5O10/c1-13-22(24(32)39-5)23(28-25(33)27-13)14-6-7-17(18(8-14)36-2)40-12-21(31)29-26-11-15-9-19(37-3)20(38-4)10-16(15)30(34)35/h6-11H,12H2,1-5H3,(H,29,31)(H,27,28,33)/b26-11-.
What are the key properties of 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?
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 has a molecular weight of 555.50 g/mol, XLogP of 2.00, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 6261733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).