ethyl 4-amino-2-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)sulfanylpyrimidine-5-carboxylate

C19H19N3O4S — CID 118708980

IUPACethyl 4-amino-2-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC2=C(O)CC(c3ccccc3)CC2=O)nc1N
InChIInChI=1S/C19H19N3O4S/c1-2-26-18(25)13-10-21-19(22-17(13)20)27-16-14(23)8-12(9-15(16)24)11-6-4-3-5-7-11/h3-7,10,12,23H,2,8-9H2,1H3,(H2,20,21,22)
InChIKeyFLCVMWRBQGVDQI-UHFFFAOYSA-N
MW385.45 g/mol
LogP3.24
Rot. Bonds5

About ethyl 4-amino-2-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)sulfanylpyrimidine-5-carboxylate

ethyl 4-amino-2-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)sulfanylpyrimidine-5-carboxylate (PubChem CID 118708980) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is ethyl 4-amino-2-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)sulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)sulfanylpyrimidine-5-carboxylate
PubChem CID118708980
Molecular FormulaC19H19N3O4S
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC Nameethyl 4-amino-2-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC2=C(O)CC(c3ccccc3)CC2=O)nc1N
InChIInChI=1S/C19H19N3O4S/c1-2-26-18(25)13-10-21-19(22-17(13)20)27-16-14(23)8-12(9-15(16)24)11-6-4-3-5-7-11/h3-7,10,12,23H,2,8-9H2,1H3,(H2,20,21,22)
InChIKeyFLCVMWRBQGVDQI-UHFFFAOYSA-N
XLogP3.24
TPSA115.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)sulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)sulfanylpyrimidine-5-carboxylate (CID 118708980) is ethyl 4-amino-2-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)sulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)sulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)sulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SC2=C(O)CC(c3ccccc3)CC2=O)nc1N.
What is the InChIKey of ethyl 4-amino-2-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)sulfanylpyrimidine-5-carboxylate?
The InChIKey is FLCVMWRBQGVDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S/c1-2-26-18(25)13-10-21-19(22-17(13)20)27-16-14(23)8-12(9-15(16)24)11-6-4-3-5-7-11/h3-7,10,12,23H,2,8-9H2,1H3,(H2,20,21,22).
What are the key properties of ethyl 4-amino-2-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)sulfanylpyrimidine-5-carboxylate?
ethyl 4-amino-2-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)sulfanylpyrimidine-5-carboxylate has a molecular weight of 385.45 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)sulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 118708980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).