ethyl 4-methyl-2-(propoxymethyl)pyrimidine-5-carboxylate

C12H18N2O3 — CID 102972374

IUPACethyl 4-methyl-2-(propoxymethyl)pyrimidine-5-carboxylate
SMILESCCCOCc1ncc(C(=O)OCC)c(C)n1
InChIInChI=1S/C12H18N2O3/c1-4-6-16-8-11-13-7-10(9(3)14-11)12(15)17-5-2/h7H,4-6,8H2,1-3H3
InChIKeyJOQYTFAERGBQDV-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.89
Rot. Bonds6

About ethyl 4-methyl-2-(propoxymethyl)pyrimidine-5-carboxylate

ethyl 4-methyl-2-(propoxymethyl)pyrimidine-5-carboxylate (PubChem CID 102972374) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is ethyl 4-methyl-2-(propoxymethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-(propoxymethyl)pyrimidine-5-carboxylate
PubChem CID102972374
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Nameethyl 4-methyl-2-(propoxymethyl)pyrimidine-5-carboxylate
SMILESCCCOCc1ncc(C(=O)OCC)c(C)n1
InChIInChI=1S/C12H18N2O3/c1-4-6-16-8-11-13-7-10(9(3)14-11)12(15)17-5-2/h7H,4-6,8H2,1-3H3
InChIKeyJOQYTFAERGBQDV-UHFFFAOYSA-N
XLogP1.89
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine-5-carboxylate
CID 103476111
ethyl 2-(2-amino-2-oxoethyl)-4-methylpyrimidine-5-carboxylate
CID 102972424
ethyl 4-amino-2-(ethoxymethyl)pyrimidine-5-carboxylate
CID 116646813
ethyl 4-methyl-2-(methylsulfanylmethyl)pyrimidine-5-carboxylate
CID 102972473
5-ethoxycarbonyl-4-methylpyrimidin-2-olate
CID 171316032
ethyl 4-amino-6-methyl-2-(propoxymethyl)pyrimidine-5-carboxylate
CID 116647711
ethyl 2-(2-methoxypropyl)-4-methylpyrimidine-5-carboxylate
CID 102972537
ethyl 2-iodo-4-methylpyrimidine-5-carboxylate
CID 89308178
ethyl 2-[(2-amino-2-methylpropyl)amino]-4-methylpyrimidine-5-carboxylate
CID 83181700
ethyl 2-(cyclohexylsulfanylmethyl)-4-methylpyrimidine-5-carboxylate
CID 102972476
ethyl 4-ethyl-2-(phenylmethoxymethyl)pyrimidine-5-carboxylate
CID 165448403
ethyl 4-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)pyrimidine-5-carboxylate
CID 103476114

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-(propoxymethyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-(propoxymethyl)pyrimidine-5-carboxylate (CID 102972374) is ethyl 4-methyl-2-(propoxymethyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-(propoxymethyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-(propoxymethyl)pyrimidine-5-carboxylate is CCCOCc1ncc(C(=O)OCC)c(C)n1.
What is the InChIKey of ethyl 4-methyl-2-(propoxymethyl)pyrimidine-5-carboxylate?
The InChIKey is JOQYTFAERGBQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-4-6-16-8-11-13-7-10(9(3)14-11)12(15)17-5-2/h7H,4-6,8H2,1-3H3.
What are the key properties of ethyl 4-methyl-2-(propoxymethyl)pyrimidine-5-carboxylate?
ethyl 4-methyl-2-(propoxymethyl)pyrimidine-5-carboxylate has a molecular weight of 238.29 g/mol, XLogP of 1.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-(propoxymethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 102972374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).