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

C19H22ClN5O4S — CID 2237443

IUPACethyl 4-amino-2-[2-(3-chloro-4-morpholin-4-ylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)nc1N
InChIInChI=1S/C19H22ClN5O4S/c1-2-29-18(27)13-10-22-19(24-17(13)21)30-11-16(26)23-12-3-4-15(14(20)9-12)25-5-7-28-8-6-25/h3-4,9-10H,2,5-8,11H2,1H3,(H,23,26)(H2,21,22,24)
InChIKeyBJPSJTWOLUOBEX-UHFFFAOYSA-N
MW451.94 g/mol
LogP2.46
Rot. Bonds7

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

ethyl 4-amino-2-[2-(3-chloro-4-morpholin-4-ylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate (PubChem CID 2237443) has the molecular formula C19H22ClN5O4S and a molecular weight of 451.94 g/mol. Its IUPAC name is ethyl 4-amino-2-[2-(3-chloro-4-morpholin-4-ylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-[2-(3-chloro-4-morpholin-4-ylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
PubChem CID2237443
Molecular FormulaC19H22ClN5O4S
Molecular Weight451.94 g/mol
Exact Mass451.11
IUPAC Nameethyl 4-amino-2-[2-(3-chloro-4-morpholin-4-ylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)nc1N
InChIInChI=1S/C19H22ClN5O4S/c1-2-29-18(27)13-10-22-19(24-17(13)21)30-11-16(26)23-12-3-4-15(14(20)9-12)25-5-7-28-8-6-25/h3-4,9-10H,2,5-8,11H2,1H3,(H,23,26)(H2,21,22,24)
InChIKeyBJPSJTWOLUOBEX-UHFFFAOYSA-N
XLogP2.46
TPSA119.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.94
LogP ≤ 52.46
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-(3-chloro-4-morpholin-4-ylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-[2-(3-chloro-4-morpholin-4-ylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate (CID 2237443) is ethyl 4-amino-2-[2-(3-chloro-4-morpholin-4-ylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-[2-(3-chloro-4-morpholin-4-ylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-[2-(3-chloro-4-morpholin-4-ylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SCC(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)nc1N.
What is the InChIKey of ethyl 4-amino-2-[2-(3-chloro-4-morpholin-4-ylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The InChIKey is BJPSJTWOLUOBEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN5O4S/c1-2-29-18(27)13-10-22-19(24-17(13)21)30-11-16(26)23-12-3-4-15(14(20)9-12)25-5-7-28-8-6-25/h3-4,9-10H,2,5-8,11H2,1H3,(H,23,26)(H2,21,22,24).
What are the key properties of ethyl 4-amino-2-[2-(3-chloro-4-morpholin-4-ylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
ethyl 4-amino-2-[2-(3-chloro-4-morpholin-4-ylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate has a molecular weight of 451.94 g/mol, XLogP of 2.46, 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-(3-chloro-4-morpholin-4-ylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 2237443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).