ethyl 4-amino-2-[2-[3-methoxy-4-(propanoylamino)anilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate

C19H23N5O5S — CID 656053

IUPACethyl 4-amino-2-[2-[3-methoxy-4-(propanoylamino)anilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)Nc2ccc(NC(=O)CC)c(OC)c2)nc1N
InChIInChI=1S/C19H23N5O5S/c1-4-15(25)23-13-7-6-11(8-14(13)28-3)22-16(26)10-30-19-21-9-12(17(20)24-19)18(27)29-5-2/h6-9H,4-5,10H2,1-3H3,(H,22,26)(H,23,25)(H2,20,21,24)
InChIKeyIENKVXMXNOOWOM-UHFFFAOYSA-N
MW433.49 g/mol
LogP2.32
Rot. Bonds9

About ethyl 4-amino-2-[2-[3-methoxy-4-(propanoylamino)anilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate

ethyl 4-amino-2-[2-[3-methoxy-4-(propanoylamino)anilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate (PubChem CID 656053) has the molecular formula C19H23N5O5S and a molecular weight of 433.49 g/mol. Its IUPAC name is ethyl 4-amino-2-[2-[3-methoxy-4-(propanoylamino)anilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-[2-[3-methoxy-4-(propanoylamino)anilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
PubChem CID656053
Molecular FormulaC19H23N5O5S
Molecular Weight433.49 g/mol
Exact Mass433.14
IUPAC Nameethyl 4-amino-2-[2-[3-methoxy-4-(propanoylamino)anilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)Nc2ccc(NC(=O)CC)c(OC)c2)nc1N
InChIInChI=1S/C19H23N5O5S/c1-4-15(25)23-13-7-6-11(8-14(13)28-3)22-16(26)10-30-19-21-9-12(17(20)24-19)18(27)29-5-2/h6-9H,4-5,10H2,1-3H3,(H,22,26)(H,23,25)(H2,20,21,24)
InChIKeyIENKVXMXNOOWOM-UHFFFAOYSA-N
XLogP2.32
TPSA145.53 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-[2-[3-methoxy-4-(propanoylamino)anilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-[2-[3-methoxy-4-(propanoylamino)anilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate (CID 656053) is ethyl 4-amino-2-[2-[3-methoxy-4-(propanoylamino)anilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-[2-[3-methoxy-4-(propanoylamino)anilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-[2-[3-methoxy-4-(propanoylamino)anilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SCC(=O)Nc2ccc(NC(=O)CC)c(OC)c2)nc1N.
What is the InChIKey of ethyl 4-amino-2-[2-[3-methoxy-4-(propanoylamino)anilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The InChIKey is IENKVXMXNOOWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O5S/c1-4-15(25)23-13-7-6-11(8-14(13)28-3)22-16(26)10-30-19-21-9-12(17(20)24-19)18(27)29-5-2/h6-9H,4-5,10H2,1-3H3,(H,22,26)(H,23,25)(H2,20,21,24).
What are the key properties of ethyl 4-amino-2-[2-[3-methoxy-4-(propanoylamino)anilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
ethyl 4-amino-2-[2-[3-methoxy-4-(propanoylamino)anilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate has a molecular weight of 433.49 g/mol, XLogP of 2.32, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-[2-[3-methoxy-4-(propanoylamino)anilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 656053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).