5-bromo-2-(1-phenylcyclopropyl)pyrimidine-4-carboxylic acid

C14H11BrN2O2 — CID 106512114

IUPAC5-bromo-2-(1-phenylcyclopropyl)pyrimidine-4-carboxylic acid
SMILESO=C(O)c1nc(C2(c3ccccc3)CC2)ncc1Br
InChIInChI=1S/C14H11BrN2O2/c15-10-8-16-13(17-11(10)12(18)19)14(6-7-14)9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,18,19)
InChIKeyYODYIPLPOZRQMJ-UHFFFAOYSA-N
MW319.16 g/mol
LogP3.02
Rot. Bonds3

About 5-bromo-2-(1-phenylcyclopropyl)pyrimidine-4-carboxylic acid

5-bromo-2-(1-phenylcyclopropyl)pyrimidine-4-carboxylic acid (PubChem CID 106512114) has the molecular formula C14H11BrN2O2 and a molecular weight of 319.16 g/mol. Its IUPAC name is 5-bromo-2-(1-phenylcyclopropyl)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-bromo-2-(1-phenylcyclopropyl)pyrimidine-4-carboxylic acid
PubChem CID106512114
Molecular FormulaC14H11BrN2O2
Molecular Weight319.16 g/mol
Exact Mass318.00
IUPAC Name5-bromo-2-(1-phenylcyclopropyl)pyrimidine-4-carboxylic acid
SMILESO=C(O)c1nc(C2(c3ccccc3)CC2)ncc1Br
InChIInChI=1S/C14H11BrN2O2/c15-10-8-16-13(17-11(10)12(18)19)14(6-7-14)9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,18,19)
InChIKeyYODYIPLPOZRQMJ-UHFFFAOYSA-N
XLogP3.02
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.16
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(1-phenylcyclopropyl)pyrimidine-4-carboxylic acid?
The IUPAC name of 5-bromo-2-(1-phenylcyclopropyl)pyrimidine-4-carboxylic acid (CID 106512114) is 5-bromo-2-(1-phenylcyclopropyl)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-bromo-2-(1-phenylcyclopropyl)pyrimidine-4-carboxylic acid?
The canonical SMILES for 5-bromo-2-(1-phenylcyclopropyl)pyrimidine-4-carboxylic acid is O=C(O)c1nc(C2(c3ccccc3)CC2)ncc1Br.
What is the InChIKey of 5-bromo-2-(1-phenylcyclopropyl)pyrimidine-4-carboxylic acid?
The InChIKey is YODYIPLPOZRQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2O2/c15-10-8-16-13(17-11(10)12(18)19)14(6-7-14)9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,18,19).
What are the key properties of 5-bromo-2-(1-phenylcyclopropyl)pyrimidine-4-carboxylic acid?
5-bromo-2-(1-phenylcyclopropyl)pyrimidine-4-carboxylic acid has a molecular weight of 319.16 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(1-phenylcyclopropyl)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 106512114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).