ethyl 4-[2-(3-hydroxyprop-1-ynyl)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C17H18N2O4 — CID 52951641

IUPACethyl 4-[2-(3-hydroxyprop-1-ynyl)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=O)NC1c1ccccc1C#CCO
InChIInChI=1S/C17H18N2O4/c1-3-23-16(21)14-11(2)18-17(22)19-15(14)13-9-5-4-7-12(13)8-6-10-20/h4-5,7,9,15,20H,3,10H2,1-2H3,(H2,18,19,22)
InChIKeyYPOAGKANFHOOFI-UHFFFAOYSA-N
MW314.34 g/mol
LogP1.22
Rot. Bonds3

About ethyl 4-[2-(3-hydroxyprop-1-ynyl)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-[2-(3-hydroxyprop-1-ynyl)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 52951641) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is ethyl 4-[2-(3-hydroxyprop-1-ynyl)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(3-hydroxyprop-1-ynyl)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID52951641
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Nameethyl 4-[2-(3-hydroxyprop-1-ynyl)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=O)NC1c1ccccc1C#CCO
InChIInChI=1S/C17H18N2O4/c1-3-23-16(21)14-11(2)18-17(22)19-15(14)13-9-5-4-7-12(13)8-6-10-20/h4-5,7,9,15,20H,3,10H2,1-2H3,(H2,18,19,22)
InChIKeyYPOAGKANFHOOFI-UHFFFAOYSA-N
XLogP1.22
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 4-[2-(3-hydroxyprop-1-ynyl)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl (4R)-6-methyl-4-naphthalen-1-yl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 691366
2-(5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)-N-hydroxybenzeneamine oxide
CID 163170059
2-[(4S)-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-N-hydroxybenzeneamine oxide
CID 163170061
ethyl 6-methyl-2-oxo-4-(2-prop-2-enylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 15361019
propyl (4S)-4-(2-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7053037
ethyl 4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2817097
ethyl (4S)-4-(5-chloro-2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 893219
ethyl (4R)-4-(2,3-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 818245
ethyl (4R)-6-methyl-2-oxo-4-pyridin-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 6976335
ethyl (4R)-4-(1,2-dihydroacenaphthylen-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 818250
ethyl 4-(2,5-dimethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4293970
ethyl (4S)-4-(2,5-dimethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7720762

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(3-hydroxyprop-1-ynyl)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[2-(3-hydroxyprop-1-ynyl)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 52951641) is ethyl 4-[2-(3-hydroxyprop-1-ynyl)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[2-(3-hydroxyprop-1-ynyl)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[2-(3-hydroxyprop-1-ynyl)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(=O)NC1c1ccccc1C#CCO.
What is the InChIKey of ethyl 4-[2-(3-hydroxyprop-1-ynyl)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is YPOAGKANFHOOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-3-23-16(21)14-11(2)18-17(22)19-15(14)13-9-5-4-7-12(13)8-6-10-20/h4-5,7,9,15,20H,3,10H2,1-2H3,(H2,18,19,22).
What are the key properties of ethyl 4-[2-(3-hydroxyprop-1-ynyl)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-[2-(3-hydroxyprop-1-ynyl)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 314.34 g/mol, XLogP of 1.22, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(3-hydroxyprop-1-ynyl)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 52951641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).