2-methyl-5-(2-methylbutanoyloxy)-1,4,5,6-tetrahydropyrimidine-6-carboxylic acid

C11H18N2O4 — CID 163394738

IUPAC2-methyl-5-(2-methylbutanoyloxy)-1,4,5,6-tetrahydropyrimidine-6-carboxylic acid
SMILESCCC(C)C(=O)OC1CN=C(C)NC1C(=O)O
InChIInChI=1S/C11H18N2O4/c1-4-6(2)11(16)17-8-5-12-7(3)13-9(8)10(14)15/h6,8-9H,4-5H2,1-3H3,(H,12,13)(H,14,15)
InChIKeyNEDJGLGGWFDYBC-UHFFFAOYSA-N
MW242.27 g/mol
LogP0.42
Rot. Bonds4

About 2-methyl-5-(2-methylbutanoyloxy)-1,4,5,6-tetrahydropyrimidine-6-carboxylic acid

2-methyl-5-(2-methylbutanoyloxy)-1,4,5,6-tetrahydropyrimidine-6-carboxylic acid (PubChem CID 163394738) has the molecular formula C11H18N2O4 and a molecular weight of 242.27 g/mol. Its IUPAC name is 2-methyl-5-(2-methylbutanoyloxy)-1,4,5,6-tetrahydropyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-(2-methylbutanoyloxy)-1,4,5,6-tetrahydropyrimidine-6-carboxylic acid
PubChem CID163394738
Molecular FormulaC11H18N2O4
Molecular Weight242.27 g/mol
Exact Mass242.13
IUPAC Name2-methyl-5-(2-methylbutanoyloxy)-1,4,5,6-tetrahydropyrimidine-6-carboxylic acid
SMILESCCC(C)C(=O)OC1CN=C(C)NC1C(=O)O
InChIInChI=1S/C11H18N2O4/c1-4-6(2)11(16)17-8-5-12-7(3)13-9(8)10(14)15/h6,8-9H,4-5H2,1-3H3,(H,12,13)(H,14,15)
InChIKeyNEDJGLGGWFDYBC-UHFFFAOYSA-N
XLogP0.42
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-methyl-5-(2-methylbutanoyloxy)-1,4,5,6-tetrahydropyrimidine-6-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

piperidin-4-yl 2-methylbutanoate
CID 18987401
(2-ethyl-3,5-dimethylcyclohex-3-en-1-yl) 2-methylbutanoate
CID 123408529
(4-chloro-5-oxooxolan-3-yl) 2-methylbutanoate
CID 22082246
(4-propanoyloxycyclohexyl) 2-methylbutanoate
CID 91531963
[2,4-bis(3-hydroxypentan-3-yl)cyclopentyl] 2-methylbutanoate
CID 121423028
(4,4-difluorocyclohexyl) 2-methylbutanoate
CID 167187480
(1,1-dioxothian-4-yl) 2-methylbutanoate
CID 166570819
(3-ethoxycyclopentyl) 2-methylbutanoate
CID 168840248
[(1R,3S,5R)-4-methylidene-1-propan-2-yl-3-bicyclo[3.1.0]hexanyl] 2-methylbutanoate
CID 122232898
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (2S)-2-methylbutanoate
CID 131637782
ethane;ethyl 2-methylbutanoate
CID 144747106
[(1S,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (2R)-2-methylbutanoate
CID 162906798

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(2-methylbutanoyloxy)-1,4,5,6-tetrahydropyrimidine-6-carboxylic acid?
The IUPAC name of 2-methyl-5-(2-methylbutanoyloxy)-1,4,5,6-tetrahydropyrimidine-6-carboxylic acid (CID 163394738) is 2-methyl-5-(2-methylbutanoyloxy)-1,4,5,6-tetrahydropyrimidine-6-carboxylic acid.
What is the SMILES notation for 2-methyl-5-(2-methylbutanoyloxy)-1,4,5,6-tetrahydropyrimidine-6-carboxylic acid?
The canonical SMILES for 2-methyl-5-(2-methylbutanoyloxy)-1,4,5,6-tetrahydropyrimidine-6-carboxylic acid is CCC(C)C(=O)OC1CN=C(C)NC1C(=O)O.
What is the InChIKey of 2-methyl-5-(2-methylbutanoyloxy)-1,4,5,6-tetrahydropyrimidine-6-carboxylic acid?
The InChIKey is NEDJGLGGWFDYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O4/c1-4-6(2)11(16)17-8-5-12-7(3)13-9(8)10(14)15/h6,8-9H,4-5H2,1-3H3,(H,12,13)(H,14,15).
What are the key properties of 2-methyl-5-(2-methylbutanoyloxy)-1,4,5,6-tetrahydropyrimidine-6-carboxylic acid?
2-methyl-5-(2-methylbutanoyloxy)-1,4,5,6-tetrahydropyrimidine-6-carboxylic acid has a molecular weight of 242.27 g/mol, XLogP of 0.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(2-methylbutanoyloxy)-1,4,5,6-tetrahydropyrimidine-6-carboxylic acid is sourced from PubChem (CID 163394738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).