ethyl 4-amino-2-[2-(4-chloro-3-nitroanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate

C15H14ClN5O5S — CID 31830535

IUPACethyl 4-amino-2-[2-(4-chloro-3-nitroanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)nc1N
InChIInChI=1S/C15H14ClN5O5S/c1-2-26-14(23)9-6-18-15(20-13(9)17)27-7-12(22)19-8-3-4-10(16)11(5-8)21(24)25/h3-6H,2,7H2,1H3,(H,19,22)(H2,17,18,20)
InChIKeySNCKWOHCQFEGCN-UHFFFAOYSA-N
MW411.83 g/mol
LogP2.53
Rot. Bonds7

About ethyl 4-amino-2-[2-(4-chloro-3-nitroanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate

ethyl 4-amino-2-[2-(4-chloro-3-nitroanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate (PubChem CID 31830535) has the molecular formula C15H14ClN5O5S and a molecular weight of 411.83 g/mol. Its IUPAC name is ethyl 4-amino-2-[2-(4-chloro-3-nitroanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-[2-(4-chloro-3-nitroanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
PubChem CID31830535
Molecular FormulaC15H14ClN5O5S
Molecular Weight411.83 g/mol
Exact Mass411.04
IUPAC Nameethyl 4-amino-2-[2-(4-chloro-3-nitroanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)nc1N
InChIInChI=1S/C15H14ClN5O5S/c1-2-26-14(23)9-6-18-15(20-13(9)17)27-7-12(22)19-8-3-4-10(16)11(5-8)21(24)25/h3-6H,2,7H2,1H3,(H,19,22)(H2,17,18,20)
InChIKeySNCKWOHCQFEGCN-UHFFFAOYSA-N
XLogP2.53
TPSA150.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.83
LogP ≤ 52.53
H-Bond Donors ≤ 52
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

ethyl 4-amino-2-[2-(3-chloroanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 1123893
ethyl 4-amino-2-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 40574640
ethyl 4-amino-2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 31661678
ethyl 4-amino-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 1123906
ethyl 4-amino-2-[2-(4-methoxycarbonylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 3147961
ethyl 4-amino-2-[2-(2-chloro-4-methylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 6624917
ethyl 4-amino-2-[2-(carbamoylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 78906339
ethyl 4-amino-2-[2-(methoxycarbonylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 78906305
ethyl 4-amino-2-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 17336731
ethyl 4-amino-2-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 16542964
ethyl 4-amino-2-[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 16601512
ethyl 2-[2-(4-acetamidophenyl)-2-oxoethyl]sulfanyl-4-aminopyrimidine-5-carboxylate
CID 1157515

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-[2-(4-chloro-3-nitroanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-[2-(4-chloro-3-nitroanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate (CID 31830535) is ethyl 4-amino-2-[2-(4-chloro-3-nitroanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-[2-(4-chloro-3-nitroanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-[2-(4-chloro-3-nitroanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)nc1N.
What is the InChIKey of ethyl 4-amino-2-[2-(4-chloro-3-nitroanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The InChIKey is SNCKWOHCQFEGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN5O5S/c1-2-26-14(23)9-6-18-15(20-13(9)17)27-7-12(22)19-8-3-4-10(16)11(5-8)21(24)25/h3-6H,2,7H2,1H3,(H,19,22)(H2,17,18,20).
What are the key properties of ethyl 4-amino-2-[2-(4-chloro-3-nitroanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
ethyl 4-amino-2-[2-(4-chloro-3-nitroanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate has a molecular weight of 411.83 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-[2-(4-chloro-3-nitroanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 31830535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).