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

C15H15N5O5S — CID 2810524

IUPACethyl 4-amino-2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nc1N
InChIInChI=1S/C15H15N5O5S/c1-2-25-14(22)11-7-17-15(19-13(11)16)26-8-12(21)18-9-3-5-10(6-4-9)20(23)24/h3-7H,2,8H2,1H3,(H,18,21)(H2,16,17,19)
InChIKeyUOLRFSMMZCPIDL-UHFFFAOYSA-N
MW377.38 g/mol
LogP1.87
Rot. Bonds7

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

ethyl 4-amino-2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate (PubChem CID 2810524) has the molecular formula C15H15N5O5S and a molecular weight of 377.38 g/mol. Its IUPAC name is ethyl 4-amino-2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
PubChem CID2810524
Molecular FormulaC15H15N5O5S
Molecular Weight377.38 g/mol
Exact Mass377.08
IUPAC Nameethyl 4-amino-2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nc1N
InChIInChI=1S/C15H15N5O5S/c1-2-25-14(22)11-7-17-15(19-13(11)16)26-8-12(21)18-9-3-5-10(6-4-9)20(23)24/h3-7H,2,8H2,1H3,(H,18,21)(H2,16,17,19)
InChIKeyUOLRFSMMZCPIDL-UHFFFAOYSA-N
XLogP1.87
TPSA150.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.38
LogP ≤ 51.87
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-{[1-(4-methylphenyl)-2,5-dioxo-3-pyrrolidinyl]thio}-5-pyrimidinecarboxylate
CID 2950921
4-Amino-2-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methylthio]-5-pyrimidinecarboxylic acid ethyl ester
CID 1572935
Ethyl 4-amino-2-{[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]thio}-5-pyrimidinecarboxylate
CID 2243516
Ethyl 4-amino-2-({2-[(2,5-dimethylphenyl)amino]-2-oxoethyl}sulfanyl)pyrimidine-5-carboxylate
CID 3146083
Ethyl 4-[(3-fluorophenyl)amino]-2-methylthiopyrimidine-5-carboxylate
CID 762224
4-Amino-2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylthio]-5-pyrimidinecarboxylic acid ethyl ester
CID 2067268
Ethyl 4-amino-2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylpyrimidine-5-carboxylate
CID 2936580
Ethyl 2-(methylthio)-4-(phenylamino)pyrimidine-5-carboxylate
CID 295672
Ethyl 4-amino-2-{[1-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl}pyrimidine-5-carboxylate
CID 2950425
US9579320, Example 37
CID 59199513
US9579320, Example 5
CID 59199536
Ethyl 4-amino-2-[(3-nitropyridin-2-yl)sulfanyl]pyrimidine-5-carboxylate
CID 330291

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate (CID 2810524) is ethyl 4-amino-2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nc1N.
What is the InChIKey of ethyl 4-amino-2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The InChIKey is UOLRFSMMZCPIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O5S/c1-2-25-14(22)11-7-17-15(19-13(11)16)26-8-12(21)18-9-3-5-10(6-4-9)20(23)24/h3-7H,2,8H2,1H3,(H,18,21)(H2,16,17,19).
What are the key properties of ethyl 4-amino-2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
ethyl 4-amino-2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate has a molecular weight of 377.38 g/mol, XLogP of 1.87, 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-nitroanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 2810524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).