ethyl 6-oxo-2-(2-propoxyphenyl)-1H-pyrimidine-5-carboxylate

C16H18N2O4 — CID 12535801

IUPACethyl 6-oxo-2-(2-propoxyphenyl)-1H-pyrimidine-5-carboxylate
SMILESCCCOc1ccccc1-c1ncc(C(=O)OCC)c(=O)[nH]1
InChIInChI=1S/C16H18N2O4/c1-3-9-22-13-8-6-5-7-11(13)14-17-10-12(15(19)18-14)16(20)21-4-2/h5-8,10H,3-4,9H2,1-2H3,(H,17,18,19)
InChIKeyIVBFHLYXRBKTMG-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.40
Rot. Bonds6

About ethyl 6-oxo-2-(2-propoxyphenyl)-1H-pyrimidine-5-carboxylate

ethyl 6-oxo-2-(2-propoxyphenyl)-1H-pyrimidine-5-carboxylate (PubChem CID 12535801) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is ethyl 6-oxo-2-(2-propoxyphenyl)-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-oxo-2-(2-propoxyphenyl)-1H-pyrimidine-5-carboxylate
PubChem CID12535801
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Nameethyl 6-oxo-2-(2-propoxyphenyl)-1H-pyrimidine-5-carboxylate
SMILESCCCOc1ccccc1-c1ncc(C(=O)OCC)c(=O)[nH]1
InChIInChI=1S/C16H18N2O4/c1-3-9-22-13-8-6-5-7-11(13)14-17-10-12(15(19)18-14)16(20)21-4-2/h5-8,10H,3-4,9H2,1-2H3,(H,17,18,19)
InChIKeyIVBFHLYXRBKTMG-UHFFFAOYSA-N
XLogP2.40
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-oxo-2-(2-propoxyphenyl)-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-oxo-2-(2-propoxyphenyl)-1H-pyrimidine-5-carboxylate (CID 12535801) is ethyl 6-oxo-2-(2-propoxyphenyl)-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-oxo-2-(2-propoxyphenyl)-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-oxo-2-(2-propoxyphenyl)-1H-pyrimidine-5-carboxylate is CCCOc1ccccc1-c1ncc(C(=O)OCC)c(=O)[nH]1.
What is the InChIKey of ethyl 6-oxo-2-(2-propoxyphenyl)-1H-pyrimidine-5-carboxylate?
The InChIKey is IVBFHLYXRBKTMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-3-9-22-13-8-6-5-7-11(13)14-17-10-12(15(19)18-14)16(20)21-4-2/h5-8,10H,3-4,9H2,1-2H3,(H,17,18,19).
What are the key properties of ethyl 6-oxo-2-(2-propoxyphenyl)-1H-pyrimidine-5-carboxylate?
ethyl 6-oxo-2-(2-propoxyphenyl)-1H-pyrimidine-5-carboxylate has a molecular weight of 302.33 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-oxo-2-(2-propoxyphenyl)-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 12535801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).