2-[3-(pyrimidin-5-ylcarbamoylamino)phenyl]acetic acid

C13H12N4O3 — CID 107589141

IUPAC2-[3-(pyrimidin-5-ylcarbamoylamino)phenyl]acetic acid
SMILESO=C(O)Cc1cccc(NC(=O)Nc2cncnc2)c1
InChIInChI=1S/C13H12N4O3/c18-12(19)5-9-2-1-3-10(4-9)16-13(20)17-11-6-14-8-15-7-11/h1-4,6-8H,5H2,(H,18,19)(H2,16,17,20)
InChIKeyNENAEXRJRJVYCA-UHFFFAOYSA-N
MW272.26 g/mol
LogP1.75
Rot. Bonds4

About 2-[3-(pyrimidin-5-ylcarbamoylamino)phenyl]acetic acid

2-[3-(pyrimidin-5-ylcarbamoylamino)phenyl]acetic acid (PubChem CID 107589141) has the molecular formula C13H12N4O3 and a molecular weight of 272.26 g/mol. Its IUPAC name is 2-[3-(pyrimidin-5-ylcarbamoylamino)phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-(pyrimidin-5-ylcarbamoylamino)phenyl]acetic acid
PubChem CID107589141
Molecular FormulaC13H12N4O3
Molecular Weight272.26 g/mol
Exact Mass272.09
IUPAC Name2-[3-(pyrimidin-5-ylcarbamoylamino)phenyl]acetic acid
SMILESO=C(O)Cc1cccc(NC(=O)Nc2cncnc2)c1
InChIInChI=1S/C13H12N4O3/c18-12(19)5-9-2-1-3-10(4-9)16-13(20)17-11-6-14-8-15-7-11/h1-4,6-8H,5H2,(H,18,19)(H2,16,17,20)
InChIKeyNENAEXRJRJVYCA-UHFFFAOYSA-N
XLogP1.75
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[(4-iodophenyl)carbamoylamino]phenyl]acetic acid
CID 65345675
2-[3-(methylcarbamoylamino)phenyl]acetic acid;hydrochloride
CID 70623172
2-[3-(pyrazine-2-carbonylamino)phenyl]acetic acid
CID 65346215
2-[3-(methoxycarbonylamino)phenyl]acetic acid
CID 21387794
2-[3-(2,2-dimethylpropanoylamino)phenyl]acetic acid
CID 28759434
2-(3-hydrazinylphenyl)acetic acid
CID 57090948
2-[3-(1H-pyrazole-4-carbonylamino)phenyl]acetic acid
CID 65345747
2-[3-(2-methylbut-3-yn-2-ylcarbamoylamino)phenyl]acetic acid
CID 65350091
2-[3-[(4-amino-4-oxobutyl)carbamoylamino]phenyl]acetic acid
CID 65345815
2-[3-(3-phenylpropanoylamino)phenyl]acetic acid
CID 28759486
2-[3-(cyclobutylmethylcarbamoylamino)phenyl]acetic acid
CID 65345766
2-[4-(phenylcarbamoylamino)phenyl]acetic acid
CID 564698

Frequently Asked Questions

What is the IUPAC name of 2-[3-(pyrimidin-5-ylcarbamoylamino)phenyl]acetic acid?
The IUPAC name of 2-[3-(pyrimidin-5-ylcarbamoylamino)phenyl]acetic acid (CID 107589141) is 2-[3-(pyrimidin-5-ylcarbamoylamino)phenyl]acetic acid.
What is the SMILES notation for 2-[3-(pyrimidin-5-ylcarbamoylamino)phenyl]acetic acid?
The canonical SMILES for 2-[3-(pyrimidin-5-ylcarbamoylamino)phenyl]acetic acid is O=C(O)Cc1cccc(NC(=O)Nc2cncnc2)c1.
What is the InChIKey of 2-[3-(pyrimidin-5-ylcarbamoylamino)phenyl]acetic acid?
The InChIKey is NENAEXRJRJVYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O3/c18-12(19)5-9-2-1-3-10(4-9)16-13(20)17-11-6-14-8-15-7-11/h1-4,6-8H,5H2,(H,18,19)(H2,16,17,20).
What are the key properties of 2-[3-(pyrimidin-5-ylcarbamoylamino)phenyl]acetic acid?
2-[3-(pyrimidin-5-ylcarbamoylamino)phenyl]acetic acid has a molecular weight of 272.26 g/mol, XLogP of 1.75, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(pyrimidin-5-ylcarbamoylamino)phenyl]acetic acid is sourced from PubChem (CID 107589141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).