ethyl 2-[2-(4-acetamido-3-methoxyanilino)-2-oxoethyl]sulfanyl-4-aminopyrimidine-5-carboxylate

C18H21N5O5S — CID 649250

IUPACethyl 2-[2-(4-acetamido-3-methoxyanilino)-2-oxoethyl]sulfanyl-4-aminopyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)Nc2ccc(NC(C)=O)c(OC)c2)nc1N
InChIInChI=1S/C18H21N5O5S/c1-4-28-17(26)12-8-20-18(23-16(12)19)29-9-15(25)22-11-5-6-13(21-10(2)24)14(7-11)27-3/h5-8H,4,9H2,1-3H3,(H,21,24)(H,22,25)(H2,19,20,23)
InChIKeyIZCUTQLCIFYQRU-UHFFFAOYSA-N
MW419.46 g/mol
LogP1.93
Rot. Bonds8

About ethyl 2-[2-(4-acetamido-3-methoxyanilino)-2-oxoethyl]sulfanyl-4-aminopyrimidine-5-carboxylate

ethyl 2-[2-(4-acetamido-3-methoxyanilino)-2-oxoethyl]sulfanyl-4-aminopyrimidine-5-carboxylate (PubChem CID 649250) has the molecular formula C18H21N5O5S and a molecular weight of 419.46 g/mol. Its IUPAC name is ethyl 2-[2-(4-acetamido-3-methoxyanilino)-2-oxoethyl]sulfanyl-4-aminopyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(4-acetamido-3-methoxyanilino)-2-oxoethyl]sulfanyl-4-aminopyrimidine-5-carboxylate
PubChem CID649250
Molecular FormulaC18H21N5O5S
Molecular Weight419.46 g/mol
Exact Mass419.13
IUPAC Nameethyl 2-[2-(4-acetamido-3-methoxyanilino)-2-oxoethyl]sulfanyl-4-aminopyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)Nc2ccc(NC(C)=O)c(OC)c2)nc1N
InChIInChI=1S/C18H21N5O5S/c1-4-28-17(26)12-8-20-18(23-16(12)19)29-9-15(25)22-11-5-6-13(21-10(2)24)14(7-11)27-3/h5-8H,4,9H2,1-3H3,(H,21,24)(H,22,25)(H2,19,20,23)
InChIKeyIZCUTQLCIFYQRU-UHFFFAOYSA-N
XLogP1.93
TPSA145.53 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-acetamido-3-methoxyanilino)-2-oxoethyl]sulfanyl-4-aminopyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[2-(4-acetamido-3-methoxyanilino)-2-oxoethyl]sulfanyl-4-aminopyrimidine-5-carboxylate (CID 649250) is ethyl 2-[2-(4-acetamido-3-methoxyanilino)-2-oxoethyl]sulfanyl-4-aminopyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[2-(4-acetamido-3-methoxyanilino)-2-oxoethyl]sulfanyl-4-aminopyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[2-(4-acetamido-3-methoxyanilino)-2-oxoethyl]sulfanyl-4-aminopyrimidine-5-carboxylate is CCOC(=O)c1cnc(SCC(=O)Nc2ccc(NC(C)=O)c(OC)c2)nc1N.
What is the InChIKey of ethyl 2-[2-(4-acetamido-3-methoxyanilino)-2-oxoethyl]sulfanyl-4-aminopyrimidine-5-carboxylate?
The InChIKey is IZCUTQLCIFYQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O5S/c1-4-28-17(26)12-8-20-18(23-16(12)19)29-9-15(25)22-11-5-6-13(21-10(2)24)14(7-11)27-3/h5-8H,4,9H2,1-3H3,(H,21,24)(H,22,25)(H2,19,20,23).
What are the key properties of ethyl 2-[2-(4-acetamido-3-methoxyanilino)-2-oxoethyl]sulfanyl-4-aminopyrimidine-5-carboxylate?
ethyl 2-[2-(4-acetamido-3-methoxyanilino)-2-oxoethyl]sulfanyl-4-aminopyrimidine-5-carboxylate has a molecular weight of 419.46 g/mol, XLogP of 1.93, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-acetamido-3-methoxyanilino)-2-oxoethyl]sulfanyl-4-aminopyrimidine-5-carboxylate is sourced from PubChem (CID 649250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).