methyl 3-(4-amino-1-benzoyl-2-oxopyrimidin-5-yl)prop-2-enoate

C15H13N3O4 — CID 174482470

IUPACmethyl 3-(4-amino-1-benzoyl-2-oxopyrimidin-5-yl)prop-2-enoate
SMILESCOC(=O)C=Cc1cn(C(=O)c2ccccc2)c(=O)nc1N
InChIInChI=1S/C15H13N3O4/c1-22-12(19)8-7-11-9-18(15(21)17-13(11)16)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,21)
InChIKeyYECKNXGLBHHODV-UHFFFAOYSA-N
MW299.29 g/mol
LogP0.70
Rot. Bonds3

About methyl 3-(4-amino-1-benzoyl-2-oxopyrimidin-5-yl)prop-2-enoate

methyl 3-(4-amino-1-benzoyl-2-oxopyrimidin-5-yl)prop-2-enoate (PubChem CID 174482470) has the molecular formula C15H13N3O4 and a molecular weight of 299.29 g/mol. Its IUPAC name is methyl 3-(4-amino-1-benzoyl-2-oxopyrimidin-5-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(4-amino-1-benzoyl-2-oxopyrimidin-5-yl)prop-2-enoate
PubChem CID174482470
Molecular FormulaC15H13N3O4
Molecular Weight299.29 g/mol
Exact Mass299.09
IUPAC Namemethyl 3-(4-amino-1-benzoyl-2-oxopyrimidin-5-yl)prop-2-enoate
SMILESCOC(=O)C=Cc1cn(C(=O)c2ccccc2)c(=O)nc1N
InChIInChI=1S/C15H13N3O4/c1-22-12(19)8-7-11-9-18(15(21)17-13(11)16)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,21)
InChIKeyYECKNXGLBHHODV-UHFFFAOYSA-N
XLogP0.70
TPSA104.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-(2-aminophenyl)prop-2-enoate
CID 11240788
methyl 3-[4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enoate
CID 54077597
ethane;methyl (E)-3-(2-aminophenyl)prop-2-enoate
CID 91121602
methyl 3-(4-amino-2-chloropyrimidin-5-yl)prop-2-enoate
CID 169478827
methyl 3-[2-(carbamothioylamino)phenyl]prop-2-enoate
CID 169357258
methyl (E)-3-(2-formylphenyl)prop-2-enoate
CID 11321421
3-amino-4-(3-methoxy-3-oxoprop-1-enyl)benzoic acid
CID 169479298
1-[(E)-3-methoxy-3-oxoprop-1-enyl]isoindole-2-carboxylic acid
CID 130339007
methyl 3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enoate
CID 169479802
methyl 3-[4-(2-phenylethenyl)phenyl]prop-2-enoate
CID 622059
methyl (E)-3-[4-amino-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 20667123
methyl (E)-3-[2,3-diamino-4-[(E)-3-methoxy-3-oxoprop-1-enyl]naphthalen-1-yl]prop-2-enoate
CID 102374374

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-amino-1-benzoyl-2-oxopyrimidin-5-yl)prop-2-enoate?
The IUPAC name of methyl 3-(4-amino-1-benzoyl-2-oxopyrimidin-5-yl)prop-2-enoate (CID 174482470) is methyl 3-(4-amino-1-benzoyl-2-oxopyrimidin-5-yl)prop-2-enoate.
What is the SMILES notation for methyl 3-(4-amino-1-benzoyl-2-oxopyrimidin-5-yl)prop-2-enoate?
The canonical SMILES for methyl 3-(4-amino-1-benzoyl-2-oxopyrimidin-5-yl)prop-2-enoate is COC(=O)C=Cc1cn(C(=O)c2ccccc2)c(=O)nc1N.
What is the InChIKey of methyl 3-(4-amino-1-benzoyl-2-oxopyrimidin-5-yl)prop-2-enoate?
The InChIKey is YECKNXGLBHHODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O4/c1-22-12(19)8-7-11-9-18(15(21)17-13(11)16)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,21).
What are the key properties of methyl 3-(4-amino-1-benzoyl-2-oxopyrimidin-5-yl)prop-2-enoate?
methyl 3-(4-amino-1-benzoyl-2-oxopyrimidin-5-yl)prop-2-enoate has a molecular weight of 299.29 g/mol, XLogP of 0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-amino-1-benzoyl-2-oxopyrimidin-5-yl)prop-2-enoate is sourced from PubChem (CID 174482470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).