5-O-ethyl 3-O-methyl 2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-4-(3-nitrophenyl)-4H-pyrimidine-3,5-dicarboxylate

C24H25N3O7S — CID 14788026

IUPAC5-O-ethyl 3-O-methyl 2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-4-(3-nitrophenyl)-4H-pyrimidine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)N=C(SCc2ccc(OC)cc2)N(C(=O)OC)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H25N3O7S/c1-5-34-22(28)20-15(2)25-23(35-14-16-9-11-19(32-3)12-10-16)26(24(29)33-4)21(20)17-7-6-8-18(13-17)27(30)31/h6-13,21H,5,14H2,1-4H3
InChIKeyHYSPCMLYMJPMHJ-UHFFFAOYSA-N
MW499.55 g/mol
LogP4.85
Rot. Bonds7

About 5-O-ethyl 3-O-methyl 2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-4-(3-nitrophenyl)-4H-pyrimidine-3,5-dicarboxylate

5-O-ethyl 3-O-methyl 2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-4-(3-nitrophenyl)-4H-pyrimidine-3,5-dicarboxylate (PubChem CID 14788026) has the molecular formula C24H25N3O7S and a molecular weight of 499.55 g/mol. Its IUPAC name is 5-O-ethyl 3-O-methyl 2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-4-(3-nitrophenyl)-4H-pyrimidine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-ethyl 3-O-methyl 2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-4-(3-nitrophenyl)-4H-pyrimidine-3,5-dicarboxylate
PubChem CID14788026
Molecular FormulaC24H25N3O7S
Molecular Weight499.55 g/mol
Exact Mass499.14
IUPAC Name5-O-ethyl 3-O-methyl 2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-4-(3-nitrophenyl)-4H-pyrimidine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)N=C(SCc2ccc(OC)cc2)N(C(=O)OC)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H25N3O7S/c1-5-34-22(28)20-15(2)25-23(35-14-16-9-11-19(32-3)12-10-16)26(24(29)33-4)21(20)17-7-6-8-18(13-17)27(30)31/h6-13,21H,5,14H2,1-4H3
InChIKeyHYSPCMLYMJPMHJ-UHFFFAOYSA-N
XLogP4.85
TPSA120.57 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.55
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

5-O-ethyl 3-O-methyl (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxylate
CID 134852691
ethyl 3-(4-methoxybenzoyl)-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate
CID 14788045
2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-4-(2-nitrophenyl)-4H-pyrimidine-3,5-dicarboxylic acid
CID 19769590
ethyl (2Z,5R)-5-(3-methoxyphenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2254509
ethyl (2Z)-5-(3-methoxyphenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5345733
5-O-[(4-methoxyphenyl)methyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 46887809
5-O-ethyl 3-O-methyl 2-methyl-6-(methylsulfanylmethyl)-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54066960
ethyl 3-(3,4-dichlorophenyl)-7-methyl-5-(3-nitrophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 118943802
ethyl (7R)-2-ethylsulfanyl-5-methyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136806758
tetramethyl 1-(4-methoxyphenyl)-4-(3-nitrophenyl)-4H-pyridine-2,3,5,6-tetracarboxylate
CID 53473535
ethyl (4R)-4-(4-methoxyphenyl)-3,6-dimethyl-2-methylsulfanyl-4H-pyrimidine-5-carboxylate
CID 6936940
7-(3-methoxyphenyl)-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135704133

Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 3-O-methyl 2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-4-(3-nitrophenyl)-4H-pyrimidine-3,5-dicarboxylate?
The IUPAC name of 5-O-ethyl 3-O-methyl 2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-4-(3-nitrophenyl)-4H-pyrimidine-3,5-dicarboxylate (CID 14788026) is 5-O-ethyl 3-O-methyl 2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-4-(3-nitrophenyl)-4H-pyrimidine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-ethyl 3-O-methyl 2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-4-(3-nitrophenyl)-4H-pyrimidine-3,5-dicarboxylate?
The canonical SMILES for 5-O-ethyl 3-O-methyl 2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-4-(3-nitrophenyl)-4H-pyrimidine-3,5-dicarboxylate is CCOC(=O)C1=C(C)N=C(SCc2ccc(OC)cc2)N(C(=O)OC)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 5-O-ethyl 3-O-methyl 2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-4-(3-nitrophenyl)-4H-pyrimidine-3,5-dicarboxylate?
The InChIKey is HYSPCMLYMJPMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O7S/c1-5-34-22(28)20-15(2)25-23(35-14-16-9-11-19(32-3)12-10-16)26(24(29)33-4)21(20)17-7-6-8-18(13-17)27(30)31/h6-13,21H,5,14H2,1-4H3.
What are the key properties of 5-O-ethyl 3-O-methyl 2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-4-(3-nitrophenyl)-4H-pyrimidine-3,5-dicarboxylate?
5-O-ethyl 3-O-methyl 2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-4-(3-nitrophenyl)-4H-pyrimidine-3,5-dicarboxylate has a molecular weight of 499.55 g/mol, XLogP of 4.85, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-ethyl 3-O-methyl 2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-4-(3-nitrophenyl)-4H-pyrimidine-3,5-dicarboxylate is sourced from PubChem (CID 14788026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).