(E)-3-[3-(pyrimidin-2-ylcarbamoylamino)phenyl]prop-2-enoic acid

C14H12N4O3 — CID 115340564

IUPAC(E)-3-[3-(pyrimidin-2-ylcarbamoylamino)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(NC(=O)Nc2ncccn2)c1
InChIInChI=1S/C14H12N4O3/c19-12(20)6-5-10-3-1-4-11(9-10)17-14(21)18-13-15-7-2-8-16-13/h1-9H,(H,19,20)(H2,15,16,17,18,21)/b6-5+
InChIKeyVSSPRLGYKTYCBB-AATRIKPKSA-N
MW284.28 g/mol
LogP2.22
Rot. Bonds4

About (E)-3-[3-(pyrimidin-2-ylcarbamoylamino)phenyl]prop-2-enoic acid

(E)-3-[3-(pyrimidin-2-ylcarbamoylamino)phenyl]prop-2-enoic acid (PubChem CID 115340564) has the molecular formula C14H12N4O3 and a molecular weight of 284.28 g/mol. Its IUPAC name is (E)-3-[3-(pyrimidin-2-ylcarbamoylamino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(pyrimidin-2-ylcarbamoylamino)phenyl]prop-2-enoic acid
PubChem CID115340564
Molecular FormulaC14H12N4O3
Molecular Weight284.28 g/mol
Exact Mass284.09
IUPAC Name(E)-3-[3-(pyrimidin-2-ylcarbamoylamino)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(NC(=O)Nc2ncccn2)c1
InChIInChI=1S/C14H12N4O3/c19-12(20)6-5-10-3-1-4-11(9-10)17-14(21)18-13-15-7-2-8-16-13/h1-9H,(H,19,20)(H2,15,16,17,18,21)/b6-5+
InChIKeyVSSPRLGYKTYCBB-AATRIKPKSA-N
XLogP2.22
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[3-(methylcarbamoylamino)phenyl]prop-2-enoic acid
CID 115340518
(E)-3-[3-[(2-methyl-1,2,4-triazol-3-yl)carbamoylamino]phenyl]prop-2-enoic acid
CID 115341018
3-[3-(pyridine-4-carbonylamino)phenyl]prop-2-enoic acid
CID 76907802
3-[3-[(2-pyridin-2-ylacetyl)amino]phenyl]prop-2-enoic acid
CID 76907619
1-(3-hydroxyphenyl)-3-pyrimidin-2-ylurea
CID 108895771
3-[3-(propanoylamino)phenyl]prop-2-enoic acid
CID 76907771
(E)-3-[3-(acetylcarbamothioylamino)phenyl]prop-2-enoic acid
CID 91682939
[3-(pyrimidin-2-ylcarbamoylamino)phenyl] acetate
CID 108865196
3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoic acid
CID 72524578
(E)-3-[3-(2-methylbutylcarbamoylamino)phenyl]prop-2-enoic acid
CID 115340887
1-(3-methoxyphenyl)-3-pyrimidin-2-ylurea
CID 108869136
1-[(E)-2-(3-methylphenyl)ethenyl]-3-pyrimidin-2-ylurea
CID 108905451

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(pyrimidin-2-ylcarbamoylamino)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(pyrimidin-2-ylcarbamoylamino)phenyl]prop-2-enoic acid (CID 115340564) is (E)-3-[3-(pyrimidin-2-ylcarbamoylamino)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(pyrimidin-2-ylcarbamoylamino)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(pyrimidin-2-ylcarbamoylamino)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cccc(NC(=O)Nc2ncccn2)c1.
What is the InChIKey of (E)-3-[3-(pyrimidin-2-ylcarbamoylamino)phenyl]prop-2-enoic acid?
The InChIKey is VSSPRLGYKTYCBB-AATRIKPKSA-N. The full InChI is InChI=1S/C14H12N4O3/c19-12(20)6-5-10-3-1-4-11(9-10)17-14(21)18-13-15-7-2-8-16-13/h1-9H,(H,19,20)(H2,15,16,17,18,21)/b6-5+.
What are the key properties of (E)-3-[3-(pyrimidin-2-ylcarbamoylamino)phenyl]prop-2-enoic acid?
(E)-3-[3-(pyrimidin-2-ylcarbamoylamino)phenyl]prop-2-enoic acid has a molecular weight of 284.28 g/mol, XLogP of 2.22, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(pyrimidin-2-ylcarbamoylamino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 115340564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).