methyl 2-[[2-(1-cyclopentyl-4-hydroxy-6-oxopyrimidin-2-yl)sulfanylacetyl]amino]benzoate

C19H21N3O5S — CID 135415420

IUPACmethyl 2-[[2-(1-cyclopentyl-4-hydroxy-6-oxopyrimidin-2-yl)sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nc(O)cc(=O)n1C1CCCC1
InChIInChI=1S/C19H21N3O5S/c1-27-18(26)13-8-4-5-9-14(13)20-16(24)11-28-19-21-15(23)10-17(25)22(19)12-6-2-3-7-12/h4-5,8-10,12,23H,2-3,6-7,11H2,1H3,(H,20,24)
InChIKeyAVKCHYMKYJVLNX-UHFFFAOYSA-N
MW403.46 g/mol
LogP2.58
Rot. Bonds6

About methyl 2-[[2-(1-cyclopentyl-4-hydroxy-6-oxopyrimidin-2-yl)sulfanylacetyl]amino]benzoate

methyl 2-[[2-(1-cyclopentyl-4-hydroxy-6-oxopyrimidin-2-yl)sulfanylacetyl]amino]benzoate (PubChem CID 135415420) has the molecular formula C19H21N3O5S and a molecular weight of 403.46 g/mol. Its IUPAC name is methyl 2-[[2-(1-cyclopentyl-4-hydroxy-6-oxopyrimidin-2-yl)sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(1-cyclopentyl-4-hydroxy-6-oxopyrimidin-2-yl)sulfanylacetyl]amino]benzoate
PubChem CID135415420
Molecular FormulaC19H21N3O5S
Molecular Weight403.46 g/mol
Exact Mass403.12
IUPAC Namemethyl 2-[[2-(1-cyclopentyl-4-hydroxy-6-oxopyrimidin-2-yl)sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nc(O)cc(=O)n1C1CCCC1
InChIInChI=1S/C19H21N3O5S/c1-27-18(26)13-8-4-5-9-14(13)20-16(24)11-28-19-21-15(23)10-17(25)22(19)12-6-2-3-7-12/h4-5,8-10,12,23H,2-3,6-7,11H2,1H3,(H,20,24)
InChIKeyAVKCHYMKYJVLNX-UHFFFAOYSA-N
XLogP2.58
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(1-cyclopentyl-4-hydroxy-6-oxopyrimidin-2-yl)sulfanylacetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-(1-cyclopentyl-4-hydroxy-6-oxopyrimidin-2-yl)sulfanylacetyl]amino]benzoate (CID 135415420) is methyl 2-[[2-(1-cyclopentyl-4-hydroxy-6-oxopyrimidin-2-yl)sulfanylacetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-(1-cyclopentyl-4-hydroxy-6-oxopyrimidin-2-yl)sulfanylacetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-(1-cyclopentyl-4-hydroxy-6-oxopyrimidin-2-yl)sulfanylacetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CSc1nc(O)cc(=O)n1C1CCCC1.
What is the InChIKey of methyl 2-[[2-(1-cyclopentyl-4-hydroxy-6-oxopyrimidin-2-yl)sulfanylacetyl]amino]benzoate?
The InChIKey is AVKCHYMKYJVLNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5S/c1-27-18(26)13-8-4-5-9-14(13)20-16(24)11-28-19-21-15(23)10-17(25)22(19)12-6-2-3-7-12/h4-5,8-10,12,23H,2-3,6-7,11H2,1H3,(H,20,24).
What are the key properties of methyl 2-[[2-(1-cyclopentyl-4-hydroxy-6-oxopyrimidin-2-yl)sulfanylacetyl]amino]benzoate?
methyl 2-[[2-(1-cyclopentyl-4-hydroxy-6-oxopyrimidin-2-yl)sulfanylacetyl]amino]benzoate has a molecular weight of 403.46 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(1-cyclopentyl-4-hydroxy-6-oxopyrimidin-2-yl)sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 135415420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).