3-(4-amino-4-benzoyl-2-oxo-1,3-dihydropyrimidin-5-yl)prop-2-enoic acid

C14H13N3O4 — CID 154511468

IUPAC3-(4-amino-4-benzoyl-2-oxo-1,3-dihydropyrimidin-5-yl)prop-2-enoic acid
SMILESNC1(C(=O)c2ccccc2)NC(=O)NC=C1C=CC(=O)O
InChIInChI=1S/C14H13N3O4/c15-14(12(20)9-4-2-1-3-5-9)10(6-7-11(18)19)8-16-13(21)17-14/h1-8H,15H2,(H,18,19)(H2,16,17,21)
InChIKeyJDXNXUZRMUBTSC-UHFFFAOYSA-N
MW287.28 g/mol
LogP0.36
Rot. Bonds4

About 3-(4-amino-4-benzoyl-2-oxo-1,3-dihydropyrimidin-5-yl)prop-2-enoic acid

3-(4-amino-4-benzoyl-2-oxo-1,3-dihydropyrimidin-5-yl)prop-2-enoic acid (PubChem CID 154511468) has the molecular formula C14H13N3O4 and a molecular weight of 287.28 g/mol. Its IUPAC name is 3-(4-amino-4-benzoyl-2-oxo-1,3-dihydropyrimidin-5-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(4-amino-4-benzoyl-2-oxo-1,3-dihydropyrimidin-5-yl)prop-2-enoic acid
PubChem CID154511468
Molecular FormulaC14H13N3O4
Molecular Weight287.28 g/mol
Exact Mass287.09
IUPAC Name3-(4-amino-4-benzoyl-2-oxo-1,3-dihydropyrimidin-5-yl)prop-2-enoic acid
SMILESNC1(C(=O)c2ccccc2)NC(=O)NC=C1C=CC(=O)O
InChIInChI=1S/C14H13N3O4/c15-14(12(20)9-4-2-1-3-5-9)10(6-7-11(18)19)8-16-13(21)17-14/h1-8H,15H2,(H,18,19)(H2,16,17,21)
InChIKeyJDXNXUZRMUBTSC-UHFFFAOYSA-N
XLogP0.36
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 50.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-acetyl-4-amino-5-phenyl-1,3-dihydropyrimidin-2-one
CID 154511465
3-phenylprop-2-enoic acid;hydrofluoride
CID 159150390
diphenylmethanone;(E)-3-phenylprop-2-enoic acid
CID 70019468
(Z)-3-phenylprop-2-enoic acid
CID 5372954
3-phenylprop-2-enoic acid;hydrobromide
CID 172826551
bis((E)-3-phenylprop-2-enoic acid);zinc
CID 11291345
CID 131855579
CID 131855579
azane;3-phenylprop-2-enoic acid
CID 66894546
ethane;methanamine;(E)-3-phenylprop-2-enoic acid
CID 142207731
3-[2-(2-phenylethenyl)phenyl]prop-2-enoic acid
CID 70472676
ethane-1,2-diamine;(E)-3-phenylprop-2-enoic acid
CID 141192681
(E)-3-(2-chlorophenyl)prop-2-enoic acid
CID 700642

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-4-benzoyl-2-oxo-1,3-dihydropyrimidin-5-yl)prop-2-enoic acid?
The IUPAC name of 3-(4-amino-4-benzoyl-2-oxo-1,3-dihydropyrimidin-5-yl)prop-2-enoic acid (CID 154511468) is 3-(4-amino-4-benzoyl-2-oxo-1,3-dihydropyrimidin-5-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(4-amino-4-benzoyl-2-oxo-1,3-dihydropyrimidin-5-yl)prop-2-enoic acid?
The canonical SMILES for 3-(4-amino-4-benzoyl-2-oxo-1,3-dihydropyrimidin-5-yl)prop-2-enoic acid is NC1(C(=O)c2ccccc2)NC(=O)NC=C1C=CC(=O)O.
What is the InChIKey of 3-(4-amino-4-benzoyl-2-oxo-1,3-dihydropyrimidin-5-yl)prop-2-enoic acid?
The InChIKey is JDXNXUZRMUBTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4/c15-14(12(20)9-4-2-1-3-5-9)10(6-7-11(18)19)8-16-13(21)17-14/h1-8H,15H2,(H,18,19)(H2,16,17,21).
What are the key properties of 3-(4-amino-4-benzoyl-2-oxo-1,3-dihydropyrimidin-5-yl)prop-2-enoic acid?
3-(4-amino-4-benzoyl-2-oxo-1,3-dihydropyrimidin-5-yl)prop-2-enoic acid has a molecular weight of 287.28 g/mol, XLogP of 0.36, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-4-benzoyl-2-oxo-1,3-dihydropyrimidin-5-yl)prop-2-enoic acid is sourced from PubChem (CID 154511468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).