[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 4-phenoxybenzoate

C20H17N3O4 — CID 55475500

IUPAC[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 4-phenoxybenzoate
SMILESCC(OC(=O)c1ccc(Oc2ccccc2)cc1)C(=O)Nc1ncccn1
InChIInChI=1S/C20H17N3O4/c1-14(18(24)23-20-21-12-5-13-22-20)26-19(25)15-8-10-17(11-9-15)27-16-6-3-2-4-7-16/h2-14H,1H3,(H,21,22,23,24)
InChIKeyBFLAWMDUSKRRNP-UHFFFAOYSA-N
MW363.37 g/mol
LogP3.45
Rot. Bonds6

About [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 4-phenoxybenzoate

[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 4-phenoxybenzoate (PubChem CID 55475500) has the molecular formula C20H17N3O4 and a molecular weight of 363.37 g/mol. Its IUPAC name is [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 4-phenoxybenzoate.

Molecular Properties

Compound Name[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 4-phenoxybenzoate
PubChem CID55475500
Molecular FormulaC20H17N3O4
Molecular Weight363.37 g/mol
Exact Mass363.12
IUPAC Name[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 4-phenoxybenzoate
SMILESCC(OC(=O)c1ccc(Oc2ccccc2)cc1)C(=O)Nc1ncccn1
InChIInChI=1S/C20H17N3O4/c1-14(18(24)23-20-21-12-5-13-22-20)26-19(25)15-8-10-17(11-9-15)27-16-6-3-2-4-7-16/h2-14H,1H3,(H,21,22,23,24)
InChIKeyBFLAWMDUSKRRNP-UHFFFAOYSA-N
XLogP3.45
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-phenoxybenzoate
CID 7838042
[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-acetamidobenzoate
CID 7949676
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-phenoxybenzoate
CID 7838028
[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-hydroxybenzoate
CID 2394055
[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-cyanobenzoate
CID 2413524
[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate
CID 8791759
[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-(methylsulfonylmethyl)benzoate
CID 42978874
[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 4-phenoxybenzoate
CID 9415090
[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 3,4,5-trimethoxybenzoate
CID 3451323
[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate
CID 23860171
4-O-[(2S)-1-anilino-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7296552
[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 2-phenoxypyridine-3-carboxylate
CID 9451869

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 4-phenoxybenzoate?
The IUPAC name of [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 4-phenoxybenzoate (CID 55475500) is [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 4-phenoxybenzoate.
What is the SMILES notation for [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 4-phenoxybenzoate?
The canonical SMILES for [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 4-phenoxybenzoate is CC(OC(=O)c1ccc(Oc2ccccc2)cc1)C(=O)Nc1ncccn1.
What is the InChIKey of [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 4-phenoxybenzoate?
The InChIKey is BFLAWMDUSKRRNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4/c1-14(18(24)23-20-21-12-5-13-22-20)26-19(25)15-8-10-17(11-9-15)27-16-6-3-2-4-7-16/h2-14H,1H3,(H,21,22,23,24).
What are the key properties of [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 4-phenoxybenzoate?
[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 4-phenoxybenzoate has a molecular weight of 363.37 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 4-phenoxybenzoate is sourced from PubChem (CID 55475500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).