ethyl 2-[6-amino-1-(4-chlorophenyl)-4-oxopyrimidin-2-yl]sulfanylacetate

C14H14ClN3O3S — CID 16764092

IUPACethyl 2-[6-amino-1-(4-chlorophenyl)-4-oxopyrimidin-2-yl]sulfanylacetate
SMILESCCOC(=O)CSc1nc(=O)cc(N)n1-c1ccc(Cl)cc1
InChIInChI=1S/C14H14ClN3O3S/c1-2-21-13(20)8-22-14-17-12(19)7-11(16)18(14)10-5-3-9(15)4-6-10/h3-7H,2,8,16H2,1H3
InChIKeyHFUFSJLMNGQIRU-UHFFFAOYSA-N
MW339.80 g/mol
LogP2.12
Rot. Bonds5

About ethyl 2-[6-amino-1-(4-chlorophenyl)-4-oxopyrimidin-2-yl]sulfanylacetate

ethyl 2-[6-amino-1-(4-chlorophenyl)-4-oxopyrimidin-2-yl]sulfanylacetate (PubChem CID 16764092) has the molecular formula C14H14ClN3O3S and a molecular weight of 339.80 g/mol. Its IUPAC name is ethyl 2-[6-amino-1-(4-chlorophenyl)-4-oxopyrimidin-2-yl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[6-amino-1-(4-chlorophenyl)-4-oxopyrimidin-2-yl]sulfanylacetate
PubChem CID16764092
Molecular FormulaC14H14ClN3O3S
Molecular Weight339.80 g/mol
Exact Mass339.04
IUPAC Nameethyl 2-[6-amino-1-(4-chlorophenyl)-4-oxopyrimidin-2-yl]sulfanylacetate
SMILESCCOC(=O)CSc1nc(=O)cc(N)n1-c1ccc(Cl)cc1
InChIInChI=1S/C14H14ClN3O3S/c1-2-21-13(20)8-22-14-17-12(19)7-11(16)18(14)10-5-3-9(15)4-6-10/h3-7H,2,8,16H2,1H3
InChIKeyHFUFSJLMNGQIRU-UHFFFAOYSA-N
XLogP2.12
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.80
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-amino-1-(4-chlorophenyl)-4-oxopyrimidin-2-yl]sulfanylacetate?
The IUPAC name of ethyl 2-[6-amino-1-(4-chlorophenyl)-4-oxopyrimidin-2-yl]sulfanylacetate (CID 16764092) is ethyl 2-[6-amino-1-(4-chlorophenyl)-4-oxopyrimidin-2-yl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[6-amino-1-(4-chlorophenyl)-4-oxopyrimidin-2-yl]sulfanylacetate?
The canonical SMILES for ethyl 2-[6-amino-1-(4-chlorophenyl)-4-oxopyrimidin-2-yl]sulfanylacetate is CCOC(=O)CSc1nc(=O)cc(N)n1-c1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-[6-amino-1-(4-chlorophenyl)-4-oxopyrimidin-2-yl]sulfanylacetate?
The InChIKey is HFUFSJLMNGQIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O3S/c1-2-21-13(20)8-22-14-17-12(19)7-11(16)18(14)10-5-3-9(15)4-6-10/h3-7H,2,8,16H2,1H3.
What are the key properties of ethyl 2-[6-amino-1-(4-chlorophenyl)-4-oxopyrimidin-2-yl]sulfanylacetate?
ethyl 2-[6-amino-1-(4-chlorophenyl)-4-oxopyrimidin-2-yl]sulfanylacetate has a molecular weight of 339.80 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-amino-1-(4-chlorophenyl)-4-oxopyrimidin-2-yl]sulfanylacetate is sourced from PubChem (CID 16764092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).