2-(2-methylfuran-3-yl)-4-propan-2-ylpyrimidine-5-carboxylic acid

C13H14N2O3 — CID 104790568

IUPAC2-(2-methylfuran-3-yl)-4-propan-2-ylpyrimidine-5-carboxylic acid
SMILESCc1occc1-c1ncc(C(=O)O)c(C(C)C)n1
InChIInChI=1S/C13H14N2O3/c1-7(2)11-10(13(16)17)6-14-12(15-11)9-4-5-18-8(9)3/h4-7H,1-3H3,(H,16,17)
InChIKeyRXFOFBSVLBYQRE-UHFFFAOYSA-N
MW246.27 g/mol
LogP2.87
Rot. Bonds3

About 2-(2-methylfuran-3-yl)-4-propan-2-ylpyrimidine-5-carboxylic acid

2-(2-methylfuran-3-yl)-4-propan-2-ylpyrimidine-5-carboxylic acid (PubChem CID 104790568) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 2-(2-methylfuran-3-yl)-4-propan-2-ylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(2-methylfuran-3-yl)-4-propan-2-ylpyrimidine-5-carboxylic acid
PubChem CID104790568
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name2-(2-methylfuran-3-yl)-4-propan-2-ylpyrimidine-5-carboxylic acid
SMILESCc1occc1-c1ncc(C(=O)O)c(C(C)C)n1
InChIInChI=1S/C13H14N2O3/c1-7(2)11-10(13(16)17)6-14-12(15-11)9-4-5-18-8(9)3/h4-7H,1-3H3,(H,16,17)
InChIKeyRXFOFBSVLBYQRE-UHFFFAOYSA-N
XLogP2.87
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylfuran-3-yl)-4-propan-2-ylpyrimidine-5-carboxylic acid?
The IUPAC name of 2-(2-methylfuran-3-yl)-4-propan-2-ylpyrimidine-5-carboxylic acid (CID 104790568) is 2-(2-methylfuran-3-yl)-4-propan-2-ylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(2-methylfuran-3-yl)-4-propan-2-ylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(2-methylfuran-3-yl)-4-propan-2-ylpyrimidine-5-carboxylic acid is Cc1occc1-c1ncc(C(=O)O)c(C(C)C)n1.
What is the InChIKey of 2-(2-methylfuran-3-yl)-4-propan-2-ylpyrimidine-5-carboxylic acid?
The InChIKey is RXFOFBSVLBYQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-7(2)11-10(13(16)17)6-14-12(15-11)9-4-5-18-8(9)3/h4-7H,1-3H3,(H,16,17).
What are the key properties of 2-(2-methylfuran-3-yl)-4-propan-2-ylpyrimidine-5-carboxylic acid?
2-(2-methylfuran-3-yl)-4-propan-2-ylpyrimidine-5-carboxylic acid has a molecular weight of 246.27 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylfuran-3-yl)-4-propan-2-ylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 104790568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).