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

C19H23N5O4S — CID 1258523

IUPACethyl 4-amino-2-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nc1N
InChIInChI=1S/C19H23N5O4S/c1-2-28-18(26)15-11-21-19(23-17(15)20)29-12-16(25)22-13-3-5-14(6-4-13)24-7-9-27-10-8-24/h3-6,11H,2,7-10,12H2,1H3,(H,22,25)(H2,20,21,23)
InChIKeyPVUXQWTVOQMCRC-UHFFFAOYSA-N
MW417.49 g/mol
LogP1.80
Rot. Bonds7

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

ethyl 4-amino-2-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate (PubChem CID 1258523) has the molecular formula C19H23N5O4S and a molecular weight of 417.49 g/mol. Its IUPAC name is ethyl 4-amino-2-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
PubChem CID1258523
Molecular FormulaC19H23N5O4S
Molecular Weight417.49 g/mol
Exact Mass417.15
IUPAC Nameethyl 4-amino-2-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nc1N
InChIInChI=1S/C19H23N5O4S/c1-2-28-18(26)15-11-21-19(23-17(15)20)29-12-16(25)22-13-3-5-14(6-4-13)24-7-9-27-10-8-24/h3-6,11H,2,7-10,12H2,1H3,(H,22,25)(H2,20,21,23)
InChIKeyPVUXQWTVOQMCRC-UHFFFAOYSA-N
XLogP1.80
TPSA119.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate (CID 1258523) is ethyl 4-amino-2-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nc1N.
What is the InChIKey of ethyl 4-amino-2-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The InChIKey is PVUXQWTVOQMCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O4S/c1-2-28-18(26)15-11-21-19(23-17(15)20)29-12-16(25)22-13-3-5-14(6-4-13)24-7-9-27-10-8-24/h3-6,11H,2,7-10,12H2,1H3,(H,22,25)(H2,20,21,23).
What are the key properties of ethyl 4-amino-2-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
ethyl 4-amino-2-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate has a molecular weight of 417.49 g/mol, XLogP of 1.80, 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-morpholin-4-ylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 1258523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).