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

C16H17N5O6S — CID 31661678

IUPACethyl 4-amino-2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])nc1N
InChIInChI=1S/C16H17N5O6S/c1-3-27-15(23)10-7-18-16(20-14(10)17)28-8-13(22)19-11-5-4-9(26-2)6-12(11)21(24)25/h4-7H,3,8H2,1-2H3,(H,19,22)(H2,17,18,20)
InChIKeyXYAHVPQCMXTTGX-UHFFFAOYSA-N
MW407.41 g/mol
LogP1.88
Rot. Bonds8

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

ethyl 4-amino-2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate (PubChem CID 31661678) has the molecular formula C16H17N5O6S and a molecular weight of 407.41 g/mol. Its IUPAC name is ethyl 4-amino-2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
PubChem CID31661678
Molecular FormulaC16H17N5O6S
Molecular Weight407.41 g/mol
Exact Mass407.09
IUPAC Nameethyl 4-amino-2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])nc1N
InChIInChI=1S/C16H17N5O6S/c1-3-27-15(23)10-7-18-16(20-14(10)17)28-8-13(22)19-11-5-4-9(26-2)6-12(11)21(24)25/h4-7H,3,8H2,1-2H3,(H,19,22)(H2,17,18,20)
InChIKeyXYAHVPQCMXTTGX-UHFFFAOYSA-N
XLogP1.88
TPSA159.57 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.41
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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CID 16542964
ethyl 4-amino-2-[2-(2-chloro-4-methylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 6624917
ethyl 4-amino-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 1123906
N-(4-methoxy-2-nitrophenyl)-2-(4-propoxypyrimidin-2-yl)sulfanylacetamide
CID 19581182
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ethyl 4-amino-2-[2-(4-methoxycarbonylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 3147961
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CID 55737673
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CID 2837465
2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 2977274
ethyl 4-amino-2-[2-[2-[2-(4-ethylphenoxy)acetyl]hydrazinyl]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 3168419
ethyl 4-amino-2-[2-(carbamoylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate (CID 31661678) is ethyl 4-amino-2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SCC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])nc1N.
What is the InChIKey of ethyl 4-amino-2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The InChIKey is XYAHVPQCMXTTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O6S/c1-3-27-15(23)10-7-18-16(20-14(10)17)28-8-13(22)19-11-5-4-9(26-2)6-12(11)21(24)25/h4-7H,3,8H2,1-2H3,(H,19,22)(H2,17,18,20).
What are the key properties of ethyl 4-amino-2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
ethyl 4-amino-2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate has a molecular weight of 407.41 g/mol, XLogP of 1.88, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 31661678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).