methyl 2-(3-ethoxypentan-3-yl)-6-oxo-1H-pyrimidine-5-carboxylate

C13H20N2O4 — CID 114213685

IUPACmethyl 2-(3-ethoxypentan-3-yl)-6-oxo-1H-pyrimidine-5-carboxylate
SMILESCCOC(CC)(CC)c1ncc(C(=O)OC)c(=O)[nH]1
InChIInChI=1S/C13H20N2O4/c1-5-13(6-2,19-7-3)12-14-8-9(10(16)15-12)11(17)18-4/h8H,5-7H2,1-4H3,(H,14,15,16)
InChIKeyRJPRCQOMJJSLJW-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.61
Rot. Bonds6

About methyl 2-(3-ethoxypentan-3-yl)-6-oxo-1H-pyrimidine-5-carboxylate

methyl 2-(3-ethoxypentan-3-yl)-6-oxo-1H-pyrimidine-5-carboxylate (PubChem CID 114213685) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is methyl 2-(3-ethoxypentan-3-yl)-6-oxo-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-ethoxypentan-3-yl)-6-oxo-1H-pyrimidine-5-carboxylate
PubChem CID114213685
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Namemethyl 2-(3-ethoxypentan-3-yl)-6-oxo-1H-pyrimidine-5-carboxylate
SMILESCCOC(CC)(CC)c1ncc(C(=O)OC)c(=O)[nH]1
InChIInChI=1S/C13H20N2O4/c1-5-13(6-2,19-7-3)12-14-8-9(10(16)15-12)11(17)18-4/h8H,5-7H2,1-4H3,(H,14,15,16)
InChIKeyRJPRCQOMJJSLJW-UHFFFAOYSA-N
XLogP1.61
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 2-(tert-butyl)-4-hydroxypyrimidine-5-carboxylate
CID 2304284
Ethyl 2-butyl-6-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 10242733
Ethyl 4-hydroxy-2-(methoxymethyl)pyrimidine-5-carboxylate
CID 62022074
ethyl 2-(butoxymethyl)-6-oxo-1H-pyrimidine-5-carboxylate
CID 89471593
ethyl 6-oxo-2-(2-oxopropyl)-1H-pyrimidine-5-carboxylate
CID 7453722
Ethyl 2-(2-methylpropyl)-6-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 62022657
ethyl 6-oxo-2-(propoxymethyl)-1H-pyrimidine-5-carboxylate
CID 62022841
Ethyl 2-(sec-butyl)-6-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 63717810
ethyl 2-(1-ethoxyethyl)-6-oxo-1H-pyrimidine-5-carboxylate
CID 64533217
ethyl 2-(1,4-dioxan-2-yl)-6-oxo-1H-pyrimidine-5-carboxylate
CID 65352015
Ethyl 2-(ethoxymethyl)-6-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 65668081
ethyl 2-(2-methoxypropan-2-yl)-6-oxo-1H-pyrimidine-5-carboxylate
CID 79198292

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-ethoxypentan-3-yl)-6-oxo-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 2-(3-ethoxypentan-3-yl)-6-oxo-1H-pyrimidine-5-carboxylate (CID 114213685) is methyl 2-(3-ethoxypentan-3-yl)-6-oxo-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 2-(3-ethoxypentan-3-yl)-6-oxo-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 2-(3-ethoxypentan-3-yl)-6-oxo-1H-pyrimidine-5-carboxylate is CCOC(CC)(CC)c1ncc(C(=O)OC)c(=O)[nH]1.
What is the InChIKey of methyl 2-(3-ethoxypentan-3-yl)-6-oxo-1H-pyrimidine-5-carboxylate?
The InChIKey is RJPRCQOMJJSLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-5-13(6-2,19-7-3)12-14-8-9(10(16)15-12)11(17)18-4/h8H,5-7H2,1-4H3,(H,14,15,16).
What are the key properties of methyl 2-(3-ethoxypentan-3-yl)-6-oxo-1H-pyrimidine-5-carboxylate?
methyl 2-(3-ethoxypentan-3-yl)-6-oxo-1H-pyrimidine-5-carboxylate has a molecular weight of 268.31 g/mol, XLogP of 1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-ethoxypentan-3-yl)-6-oxo-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 114213685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).