[2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] 3-chlorobenzoate

C15H14ClN3O5 — CID 2540839

IUPAC[2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] 3-chlorobenzoate
SMILESCOc1cc(OC)nc(NC(=O)COC(=O)c2cccc(Cl)c2)n1
InChIInChI=1S/C15H14ClN3O5/c1-22-12-7-13(23-2)19-15(18-12)17-11(20)8-24-14(21)9-4-3-5-10(16)6-9/h3-7H,8H2,1-2H3,(H,17,18,19,20)
InChIKeyWGPDPUYMDAHTNM-UHFFFAOYSA-N
MW351.75 g/mol
LogP1.94
Rot. Bonds6

About [2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] 3-chlorobenzoate

[2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] 3-chlorobenzoate (PubChem CID 2540839) has the molecular formula C15H14ClN3O5 and a molecular weight of 351.75 g/mol. Its IUPAC name is [2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] 3-chlorobenzoate.

Molecular Properties

Compound Name[2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] 3-chlorobenzoate
PubChem CID2540839
Molecular FormulaC15H14ClN3O5
Molecular Weight351.75 g/mol
Exact Mass351.06
IUPAC Name[2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] 3-chlorobenzoate
SMILESCOc1cc(OC)nc(NC(=O)COC(=O)c2cccc(Cl)c2)n1
InChIInChI=1S/C15H14ClN3O5/c1-22-12-7-13(23-2)19-15(18-12)17-11(20)8-24-14(21)9-4-3-5-10(16)6-9/h3-7H,8H2,1-2H3,(H,17,18,19,20)
InChIKeyWGPDPUYMDAHTNM-UHFFFAOYSA-N
XLogP1.94
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.75
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] 3-chlorobenzoate?
The IUPAC name of [2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] 3-chlorobenzoate (CID 2540839) is [2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] 3-chlorobenzoate.
What is the SMILES notation for [2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] 3-chlorobenzoate?
The canonical SMILES for [2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] 3-chlorobenzoate is COc1cc(OC)nc(NC(=O)COC(=O)c2cccc(Cl)c2)n1.
What is the InChIKey of [2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] 3-chlorobenzoate?
The InChIKey is WGPDPUYMDAHTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O5/c1-22-12-7-13(23-2)19-15(18-12)17-11(20)8-24-14(21)9-4-3-5-10(16)6-9/h3-7H,8H2,1-2H3,(H,17,18,19,20).
What are the key properties of [2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] 3-chlorobenzoate?
[2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] 3-chlorobenzoate has a molecular weight of 351.75 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] 3-chlorobenzoate is sourced from PubChem (CID 2540839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).