4-(3-chlorophenyl)-3-(2-ethoxy-2-oxoethyl)-2-methoxy-6-methyl-4H-pyrimidine-5-carboxylic acid

C17H19ClN2O5 — CID 90960673

IUPAC4-(3-chlorophenyl)-3-(2-ethoxy-2-oxoethyl)-2-methoxy-6-methyl-4H-pyrimidine-5-carboxylic acid
SMILESCCOC(=O)CN1C(OC)=NC(C)=C(C(=O)O)C1c1cccc(Cl)c1
InChIInChI=1S/C17H19ClN2O5/c1-4-25-13(21)9-20-15(11-6-5-7-12(18)8-11)14(16(22)23)10(2)19-17(20)24-3/h5-8,15H,4,9H2,1-3H3,(H,22,23)
InChIKeyTUAIMJVXXRLQTR-UHFFFAOYSA-N
MW366.80 g/mol
LogP2.62
Rot. Bonds5

About 4-(3-chlorophenyl)-3-(2-ethoxy-2-oxoethyl)-2-methoxy-6-methyl-4H-pyrimidine-5-carboxylic acid

4-(3-chlorophenyl)-3-(2-ethoxy-2-oxoethyl)-2-methoxy-6-methyl-4H-pyrimidine-5-carboxylic acid (PubChem CID 90960673) has the molecular formula C17H19ClN2O5 and a molecular weight of 366.80 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-3-(2-ethoxy-2-oxoethyl)-2-methoxy-6-methyl-4H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(3-chlorophenyl)-3-(2-ethoxy-2-oxoethyl)-2-methoxy-6-methyl-4H-pyrimidine-5-carboxylic acid
PubChem CID90960673
Molecular FormulaC17H19ClN2O5
Molecular Weight366.80 g/mol
Exact Mass366.10
IUPAC Name4-(3-chlorophenyl)-3-(2-ethoxy-2-oxoethyl)-2-methoxy-6-methyl-4H-pyrimidine-5-carboxylic acid
SMILESCCOC(=O)CN1C(OC)=NC(C)=C(C(=O)O)C1c1cccc(Cl)c1
InChIInChI=1S/C17H19ClN2O5/c1-4-25-13(21)9-20-15(11-6-5-7-12(18)8-11)14(16(22)23)10(2)19-17(20)24-3/h5-8,15H,4,9H2,1-3H3,(H,22,23)
InChIKeyTUAIMJVXXRLQTR-UHFFFAOYSA-N
XLogP2.62
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.80
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-3-(2-ethoxy-2-oxoethyl)-2-methoxy-6-methyl-4H-pyrimidine-5-carboxylic acid?
The IUPAC name of 4-(3-chlorophenyl)-3-(2-ethoxy-2-oxoethyl)-2-methoxy-6-methyl-4H-pyrimidine-5-carboxylic acid (CID 90960673) is 4-(3-chlorophenyl)-3-(2-ethoxy-2-oxoethyl)-2-methoxy-6-methyl-4H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(3-chlorophenyl)-3-(2-ethoxy-2-oxoethyl)-2-methoxy-6-methyl-4H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(3-chlorophenyl)-3-(2-ethoxy-2-oxoethyl)-2-methoxy-6-methyl-4H-pyrimidine-5-carboxylic acid is CCOC(=O)CN1C(OC)=NC(C)=C(C(=O)O)C1c1cccc(Cl)c1.
What is the InChIKey of 4-(3-chlorophenyl)-3-(2-ethoxy-2-oxoethyl)-2-methoxy-6-methyl-4H-pyrimidine-5-carboxylic acid?
The InChIKey is TUAIMJVXXRLQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O5/c1-4-25-13(21)9-20-15(11-6-5-7-12(18)8-11)14(16(22)23)10(2)19-17(20)24-3/h5-8,15H,4,9H2,1-3H3,(H,22,23).
What are the key properties of 4-(3-chlorophenyl)-3-(2-ethoxy-2-oxoethyl)-2-methoxy-6-methyl-4H-pyrimidine-5-carboxylic acid?
4-(3-chlorophenyl)-3-(2-ethoxy-2-oxoethyl)-2-methoxy-6-methyl-4H-pyrimidine-5-carboxylic acid has a molecular weight of 366.80 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-3-(2-ethoxy-2-oxoethyl)-2-methoxy-6-methyl-4H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 90960673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).