ethyl 2-[2-[[2-[6-amino-1-(3-methylphenyl)-4-oxopyrimidin-2-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate

C20H21N5O4S2 — CID 2979600

IUPACethyl 2-[2-[[2-[6-amino-1-(3-methylphenyl)-4-oxopyrimidin-2-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)CSc2nc(=O)cc(N)n2-c2cccc(C)c2)n1
InChIInChI=1S/C20H21N5O4S2/c1-3-29-18(28)8-13-10-30-19(22-13)23-17(27)11-31-20-24-16(26)9-15(21)25(20)14-6-4-5-12(2)7-14/h4-7,9-10H,3,8,11,21H2,1-2H3,(H,22,23,27)
InChIKeyFCDDCJQUBKJJFZ-UHFFFAOYSA-N
MW459.55 g/mol
LogP2.42
Rot. Bonds8

About ethyl 2-[2-[[2-[6-amino-1-(3-methylphenyl)-4-oxopyrimidin-2-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[[2-[6-amino-1-(3-methylphenyl)-4-oxopyrimidin-2-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 2979600) has the molecular formula C20H21N5O4S2 and a molecular weight of 459.55 g/mol. Its IUPAC name is ethyl 2-[2-[[2-[6-amino-1-(3-methylphenyl)-4-oxopyrimidin-2-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[2-[6-amino-1-(3-methylphenyl)-4-oxopyrimidin-2-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID2979600
Molecular FormulaC20H21N5O4S2
Molecular Weight459.55 g/mol
Exact Mass459.10
IUPAC Nameethyl 2-[2-[[2-[6-amino-1-(3-methylphenyl)-4-oxopyrimidin-2-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)CSc2nc(=O)cc(N)n2-c2cccc(C)c2)n1
InChIInChI=1S/C20H21N5O4S2/c1-3-29-18(28)8-13-10-30-19(22-13)23-17(27)11-31-20-24-16(26)9-15(21)25(20)14-6-4-5-12(2)7-14/h4-7,9-10H,3,8,11,21H2,1-2H3,(H,22,23,27)
InChIKeyFCDDCJQUBKJJFZ-UHFFFAOYSA-N
XLogP2.42
TPSA129.20 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[2-[6-amino-1-(3-methylphenyl)-4-oxopyrimidin-2-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[[2-[6-amino-1-(3-methylphenyl)-4-oxopyrimidin-2-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate (CID 2979600) is ethyl 2-[2-[[2-[6-amino-1-(3-methylphenyl)-4-oxopyrimidin-2-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[2-[6-amino-1-(3-methylphenyl)-4-oxopyrimidin-2-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[2-[6-amino-1-(3-methylphenyl)-4-oxopyrimidin-2-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)CSc2nc(=O)cc(N)n2-c2cccc(C)c2)n1.
What is the InChIKey of ethyl 2-[2-[[2-[6-amino-1-(3-methylphenyl)-4-oxopyrimidin-2-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is FCDDCJQUBKJJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4S2/c1-3-29-18(28)8-13-10-30-19(22-13)23-17(27)11-31-20-24-16(26)9-15(21)25(20)14-6-4-5-12(2)7-14/h4-7,9-10H,3,8,11,21H2,1-2H3,(H,22,23,27).
What are the key properties of ethyl 2-[2-[[2-[6-amino-1-(3-methylphenyl)-4-oxopyrimidin-2-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[[2-[6-amino-1-(3-methylphenyl)-4-oxopyrimidin-2-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 459.55 g/mol, XLogP of 2.42, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[2-[6-amino-1-(3-methylphenyl)-4-oxopyrimidin-2-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 2979600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).