[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate

C15H13ClN4O6S — CID 42038325

IUPAC[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1nc(SC)ncc1Cl
InChIInChI=1S/C15H13ClN4O6S/c1-25-11-5-8(20(23)24)3-4-10(11)18-12(21)7-26-14(22)13-9(16)6-17-15(19-13)27-2/h3-6H,7H2,1-2H3,(H,18,21)
InChIKeyDQYXQJBZYFXJRC-UHFFFAOYSA-N
MW412.81 g/mol
LogP2.56
Rot. Bonds7

About [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate

[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate (PubChem CID 42038325) has the molecular formula C15H13ClN4O6S and a molecular weight of 412.81 g/mol. Its IUPAC name is [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate.

Molecular Properties

Compound Name[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate
PubChem CID42038325
Molecular FormulaC15H13ClN4O6S
Molecular Weight412.81 g/mol
Exact Mass412.02
IUPAC Name[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1nc(SC)ncc1Cl
InChIInChI=1S/C15H13ClN4O6S/c1-25-11-5-8(20(23)24)3-4-10(11)18-12(21)7-26-14(22)13-9(16)6-17-15(19-13)27-2/h3-6H,7H2,1-2H3,(H,18,21)
InChIKeyDQYXQJBZYFXJRC-UHFFFAOYSA-N
XLogP2.56
TPSA133.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.81
LogP ≤ 52.56
H-Bond Donors ≤ 51
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

[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-methylsulfanylbenzoate
CID 8508080
2-(2,4-dichlorophenoxy)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 2903084
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 7788460
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] pyridine-2-carboxylate
CID 7776690
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
CID 8013183
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7587008
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3,4-difluorobenzoate
CID 30305797
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 2615056
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8656547
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 1H-indole-2-carboxylate
CID 7466227
2-(2,4-dinitrophenoxy)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 17359269
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 2499754

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate?
The IUPAC name of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate (CID 42038325) is [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate.
What is the SMILES notation for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate?
The canonical SMILES for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate is COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1nc(SC)ncc1Cl.
What is the InChIKey of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate?
The InChIKey is DQYXQJBZYFXJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4O6S/c1-25-11-5-8(20(23)24)3-4-10(11)18-12(21)7-26-14(22)13-9(16)6-17-15(19-13)27-2/h3-6H,7H2,1-2H3,(H,18,21).
What are the key properties of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate?
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate has a molecular weight of 412.81 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate is sourced from PubChem (CID 42038325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).