4-ethyl-2-(1-phenylcyclobutyl)pyrimidine-5-carboxylic acid

C17H18N2O2 — CID 63080630

IUPAC4-ethyl-2-(1-phenylcyclobutyl)pyrimidine-5-carboxylic acid
SMILESCCc1nc(C2(c3ccccc3)CCC2)ncc1C(=O)O
InChIInChI=1S/C17H18N2O2/c1-2-14-13(15(20)21)11-18-16(19-14)17(9-6-10-17)12-7-4-3-5-8-12/h3-5,7-8,11H,2,6,9-10H2,1H3,(H,20,21)
InChIKeyDWYXRQFXRTUFJC-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.21
Rot. Bonds4

About 4-ethyl-2-(1-phenylcyclobutyl)pyrimidine-5-carboxylic acid

4-ethyl-2-(1-phenylcyclobutyl)pyrimidine-5-carboxylic acid (PubChem CID 63080630) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 4-ethyl-2-(1-phenylcyclobutyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-2-(1-phenylcyclobutyl)pyrimidine-5-carboxylic acid
PubChem CID63080630
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name4-ethyl-2-(1-phenylcyclobutyl)pyrimidine-5-carboxylic acid
SMILESCCc1nc(C2(c3ccccc3)CCC2)ncc1C(=O)O
InChIInChI=1S/C17H18N2O2/c1-2-14-13(15(20)21)11-18-16(19-14)17(9-6-10-17)12-7-4-3-5-8-12/h3-5,7-8,11H,2,6,9-10H2,1H3,(H,20,21)
InChIKeyDWYXRQFXRTUFJC-UHFFFAOYSA-N
XLogP3.21
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-(1-phenylcyclobutyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 4-ethyl-2-(1-phenylcyclobutyl)pyrimidine-5-carboxylic acid (CID 63080630) is 4-ethyl-2-(1-phenylcyclobutyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-ethyl-2-(1-phenylcyclobutyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-ethyl-2-(1-phenylcyclobutyl)pyrimidine-5-carboxylic acid is CCc1nc(C2(c3ccccc3)CCC2)ncc1C(=O)O.
What is the InChIKey of 4-ethyl-2-(1-phenylcyclobutyl)pyrimidine-5-carboxylic acid?
The InChIKey is DWYXRQFXRTUFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-2-14-13(15(20)21)11-18-16(19-14)17(9-6-10-17)12-7-4-3-5-8-12/h3-5,7-8,11H,2,6,9-10H2,1H3,(H,20,21).
What are the key properties of 4-ethyl-2-(1-phenylcyclobutyl)pyrimidine-5-carboxylic acid?
4-ethyl-2-(1-phenylcyclobutyl)pyrimidine-5-carboxylic acid has a molecular weight of 282.34 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-(1-phenylcyclobutyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 63080630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).