[3-(pyrimidin-2-ylcarbamoylamino)phenyl] acetate

C13H12N4O3 — CID 108865196

IUPAC[3-(pyrimidin-2-ylcarbamoylamino)phenyl] acetate
SMILESCC(=O)Oc1cccc(NC(=O)Nc2ncccn2)c1
InChIInChI=1S/C13H12N4O3/c1-9(18)20-11-5-2-4-10(8-11)16-13(19)17-12-14-6-3-7-15-12/h2-8H,1H3,(H2,14,15,16,17,19)
InChIKeyARYQFTIDHOZLPB-UHFFFAOYSA-N
MW272.26 g/mol
LogP2.05
Rot. Bonds3

About [3-(pyrimidin-2-ylcarbamoylamino)phenyl] acetate

[3-(pyrimidin-2-ylcarbamoylamino)phenyl] acetate (PubChem CID 108865196) has the molecular formula C13H12N4O3 and a molecular weight of 272.26 g/mol. Its IUPAC name is [3-(pyrimidin-2-ylcarbamoylamino)phenyl] acetate.

Molecular Properties

Compound Name[3-(pyrimidin-2-ylcarbamoylamino)phenyl] acetate
PubChem CID108865196
Molecular FormulaC13H12N4O3
Molecular Weight272.26 g/mol
Exact Mass272.09
IUPAC Name[3-(pyrimidin-2-ylcarbamoylamino)phenyl] acetate
SMILESCC(=O)Oc1cccc(NC(=O)Nc2ncccn2)c1
InChIInChI=1S/C13H12N4O3/c1-9(18)20-11-5-2-4-10(8-11)16-13(19)17-12-14-6-3-7-15-12/h2-8H,1H3,(H2,14,15,16,17,19)
InChIKeyARYQFTIDHOZLPB-UHFFFAOYSA-N
XLogP2.05
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1-(3-methoxyphenyl)-3-pyrimidin-2-ylurea
CID 108869136
[3-[(4-ethoxyphenyl)carbamoylamino]phenyl] acetate
CID 108865154
[3-[(5-methyl-2-pyridinyl)carbamoylamino]phenyl] acetate
CID 108865397
[3-[(4-phenoxyphenyl)carbamoylamino]phenyl] acetate
CID 108865140
[3-[(2-hydroxyphenyl)carbamoylamino]phenyl] acetate
CID 108865153
1-(3-hydroxyphenyl)-3-pyrimidin-2-ylurea
CID 108895771
[3-[(2-bromophenyl)carbamoylamino]phenyl] acetate
CID 108865321
[3-(2-acetamidoethylcarbamoylamino)phenyl] acetate
CID 108865308
[3-(cycloheptylcarbamoylamino)phenyl] acetate
CID 108865301
[3-[(2,4-dimethylphenyl)carbamoylamino]phenyl] acetate
CID 108865160
[3-(cyclododecylcarbamoylamino)phenyl] acetate
CID 108865173
[3-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl] acetate
CID 108865068

Frequently Asked Questions

What is the IUPAC name of [3-(pyrimidin-2-ylcarbamoylamino)phenyl] acetate?
The IUPAC name of [3-(pyrimidin-2-ylcarbamoylamino)phenyl] acetate (CID 108865196) is [3-(pyrimidin-2-ylcarbamoylamino)phenyl] acetate.
What is the SMILES notation for [3-(pyrimidin-2-ylcarbamoylamino)phenyl] acetate?
The canonical SMILES for [3-(pyrimidin-2-ylcarbamoylamino)phenyl] acetate is CC(=O)Oc1cccc(NC(=O)Nc2ncccn2)c1.
What is the InChIKey of [3-(pyrimidin-2-ylcarbamoylamino)phenyl] acetate?
The InChIKey is ARYQFTIDHOZLPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O3/c1-9(18)20-11-5-2-4-10(8-11)16-13(19)17-12-14-6-3-7-15-12/h2-8H,1H3,(H2,14,15,16,17,19).
What are the key properties of [3-(pyrimidin-2-ylcarbamoylamino)phenyl] acetate?
[3-(pyrimidin-2-ylcarbamoylamino)phenyl] acetate has a molecular weight of 272.26 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(pyrimidin-2-ylcarbamoylamino)phenyl] acetate is sourced from PubChem (CID 108865196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).