[2-[(4-methylpyrimidin-2-yl)amino]-2-oxoethyl] 2,4-difluorobenzoate

C14H11F2N3O3 — CID 2099678

IUPAC[2-[(4-methylpyrimidin-2-yl)amino]-2-oxoethyl] 2,4-difluorobenzoate
SMILESCc1ccnc(NC(=O)COC(=O)c2ccc(F)cc2F)n1
InChIInChI=1S/C14H11F2N3O3/c1-8-4-5-17-14(18-8)19-12(20)7-22-13(21)10-3-2-9(15)6-11(10)16/h2-6H,7H2,1H3,(H,17,18,19,20)
InChIKeyFLOHFIMRDCBMOP-UHFFFAOYSA-N
MW307.26 g/mol
LogP1.86
Rot. Bonds4

About [2-[(4-methylpyrimidin-2-yl)amino]-2-oxoethyl] 2,4-difluorobenzoate

[2-[(4-methylpyrimidin-2-yl)amino]-2-oxoethyl] 2,4-difluorobenzoate (PubChem CID 2099678) has the molecular formula C14H11F2N3O3 and a molecular weight of 307.26 g/mol. Its IUPAC name is [2-[(4-methylpyrimidin-2-yl)amino]-2-oxoethyl] 2,4-difluorobenzoate.

Molecular Properties

Compound Name[2-[(4-methylpyrimidin-2-yl)amino]-2-oxoethyl] 2,4-difluorobenzoate
PubChem CID2099678
Molecular FormulaC14H11F2N3O3
Molecular Weight307.26 g/mol
Exact Mass307.08
IUPAC Name[2-[(4-methylpyrimidin-2-yl)amino]-2-oxoethyl] 2,4-difluorobenzoate
SMILESCc1ccnc(NC(=O)COC(=O)c2ccc(F)cc2F)n1
InChIInChI=1S/C14H11F2N3O3/c1-8-4-5-17-14(18-8)19-12(20)7-22-13(21)10-3-2-9(15)6-11(10)16/h2-6H,7H2,1H3,(H,17,18,19,20)
InChIKeyFLOHFIMRDCBMOP-UHFFFAOYSA-N
XLogP1.86
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.26
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-methylpyrimidin-2-yl)amino]-2-oxoethyl] 2,4-difluorobenzoate?
The IUPAC name of [2-[(4-methylpyrimidin-2-yl)amino]-2-oxoethyl] 2,4-difluorobenzoate (CID 2099678) is [2-[(4-methylpyrimidin-2-yl)amino]-2-oxoethyl] 2,4-difluorobenzoate.
What is the SMILES notation for [2-[(4-methylpyrimidin-2-yl)amino]-2-oxoethyl] 2,4-difluorobenzoate?
The canonical SMILES for [2-[(4-methylpyrimidin-2-yl)amino]-2-oxoethyl] 2,4-difluorobenzoate is Cc1ccnc(NC(=O)COC(=O)c2ccc(F)cc2F)n1.
What is the InChIKey of [2-[(4-methylpyrimidin-2-yl)amino]-2-oxoethyl] 2,4-difluorobenzoate?
The InChIKey is FLOHFIMRDCBMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2N3O3/c1-8-4-5-17-14(18-8)19-12(20)7-22-13(21)10-3-2-9(15)6-11(10)16/h2-6H,7H2,1H3,(H,17,18,19,20).
What are the key properties of [2-[(4-methylpyrimidin-2-yl)amino]-2-oxoethyl] 2,4-difluorobenzoate?
[2-[(4-methylpyrimidin-2-yl)amino]-2-oxoethyl] 2,4-difluorobenzoate has a molecular weight of 307.26 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methylpyrimidin-2-yl)amino]-2-oxoethyl] 2,4-difluorobenzoate is sourced from PubChem (CID 2099678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).