ethyl 4-(1,3-benzodioxol-5-yl)-2-methoxy-6-propylpyrimidine-5-carboxylate

C18H20N2O5 — CID 24987281

IUPACethyl 4-(1,3-benzodioxol-5-yl)-2-methoxy-6-propylpyrimidine-5-carboxylate
SMILESCCCc1nc(OC)nc(-c2ccc3c(c2)OCO3)c1C(=O)OCC
InChIInChI=1S/C18H20N2O5/c1-4-6-12-15(17(21)23-5-2)16(20-18(19-12)22-3)11-7-8-13-14(9-11)25-10-24-13/h7-9H,4-6,10H2,1-3H3
InChIKeyJNKAJRAYEFXAOO-UHFFFAOYSA-N
MW344.37 g/mol
LogP3.01
Rot. Bonds6

About ethyl 4-(1,3-benzodioxol-5-yl)-2-methoxy-6-propylpyrimidine-5-carboxylate

ethyl 4-(1,3-benzodioxol-5-yl)-2-methoxy-6-propylpyrimidine-5-carboxylate (PubChem CID 24987281) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is ethyl 4-(1,3-benzodioxol-5-yl)-2-methoxy-6-propylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(1,3-benzodioxol-5-yl)-2-methoxy-6-propylpyrimidine-5-carboxylate
PubChem CID24987281
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Nameethyl 4-(1,3-benzodioxol-5-yl)-2-methoxy-6-propylpyrimidine-5-carboxylate
SMILESCCCc1nc(OC)nc(-c2ccc3c(c2)OCO3)c1C(=O)OCC
InChIInChI=1S/C18H20N2O5/c1-4-6-12-15(17(21)23-5-2)16(20-18(19-12)22-3)11-7-8-13-14(9-11)25-10-24-13/h7-9H,4-6,10H2,1-3H3
InChIKeyJNKAJRAYEFXAOO-UHFFFAOYSA-N
XLogP3.01
TPSA79.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

diethyl 4-(1,3-benzodioxol-5-yl)-2,6-dimethylpyridine-3,5-dicarboxylate
CID 10761728
ethyl 5-amino-2-(1,3-benzodioxol-5-yl)-1,3-oxazole-4-carboxylate
CID 66010372
ethyl 2-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-4-oxo-1H-quinoline-3-carboxylate
CID 71457002
ethyl 5-(1,3-benzodioxol-5-yl)-2-methyl-1,3-thiazole-4-carboxylate
CID 59446803
ethyl 2-(1,3-benzodioxol-5-yl)-4-hydroxy-5-oxopyrrole-3-carboxylate
CID 136823046
ethyl 6-(1,3-benzodioxol-5-yl)pyrimidine-4-carboxylate
CID 71285314
ethyl 6-propyl-1,3-benzodioxole-5-carboxylate
CID 91664941
methyl 4-amino-6-(1,3-benzodioxol-5-yl)-3,5-difluoropyridine-2-carboxylate
CID 22677492
2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]-N-methoxyacetamide
CID 110611849
4-(1,3-benzodioxol-5-yl)-6-butyl-2-(4-methoxyphenoxy)pyridine-3-carboxylic acid
CID 139755793
ethyl 3-[4-(1,3-benzodioxol-5-yloxymethyl)phenyl]-1,2,4-oxadiazole-5-carboxylate
CID 39331926
(5S)-5-(1,3-benzodioxol-5-yl)-2-butyl-7-(4-methoxyphenyl)-5H-cyclopenta[b]pyridine-6-carboxylic acid
CID 101344670

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1,3-benzodioxol-5-yl)-2-methoxy-6-propylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(1,3-benzodioxol-5-yl)-2-methoxy-6-propylpyrimidine-5-carboxylate (CID 24987281) is ethyl 4-(1,3-benzodioxol-5-yl)-2-methoxy-6-propylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(1,3-benzodioxol-5-yl)-2-methoxy-6-propylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(1,3-benzodioxol-5-yl)-2-methoxy-6-propylpyrimidine-5-carboxylate is CCCc1nc(OC)nc(-c2ccc3c(c2)OCO3)c1C(=O)OCC.
What is the InChIKey of ethyl 4-(1,3-benzodioxol-5-yl)-2-methoxy-6-propylpyrimidine-5-carboxylate?
The InChIKey is JNKAJRAYEFXAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5/c1-4-6-12-15(17(21)23-5-2)16(20-18(19-12)22-3)11-7-8-13-14(9-11)25-10-24-13/h7-9H,4-6,10H2,1-3H3.
What are the key properties of ethyl 4-(1,3-benzodioxol-5-yl)-2-methoxy-6-propylpyrimidine-5-carboxylate?
ethyl 4-(1,3-benzodioxol-5-yl)-2-methoxy-6-propylpyrimidine-5-carboxylate has a molecular weight of 344.37 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1,3-benzodioxol-5-yl)-2-methoxy-6-propylpyrimidine-5-carboxylate is sourced from PubChem (CID 24987281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).