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

C12H15BrN2O3 — CID 106512057

IUPAC5-bromo-2-(1-methoxycyclohexyl)pyrimidine-4-carboxylic acid
SMILESCOC1(c2ncc(Br)c(C(=O)O)n2)CCCCC1
InChIInChI=1S/C12H15BrN2O3/c1-18-12(5-3-2-4-6-12)11-14-7-8(13)9(15-11)10(16)17/h7H,2-6H2,1H3,(H,16,17)
InChIKeyMHFGWXBJOURNSH-UHFFFAOYSA-N
MW315.17 g/mol
LogP2.74
Rot. Bonds3

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

5-bromo-2-(1-methoxycyclohexyl)pyrimidine-4-carboxylic acid (PubChem CID 106512057) has the molecular formula C12H15BrN2O3 and a molecular weight of 315.17 g/mol. Its IUPAC name is 5-bromo-2-(1-methoxycyclohexyl)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-bromo-2-(1-methoxycyclohexyl)pyrimidine-4-carboxylic acid
PubChem CID106512057
Molecular FormulaC12H15BrN2O3
Molecular Weight315.17 g/mol
Exact Mass314.03
IUPAC Name5-bromo-2-(1-methoxycyclohexyl)pyrimidine-4-carboxylic acid
SMILESCOC1(c2ncc(Br)c(C(=O)O)n2)CCCCC1
InChIInChI=1S/C12H15BrN2O3/c1-18-12(5-3-2-4-6-12)11-14-7-8(13)9(15-11)10(16)17/h7H,2-6H2,1H3,(H,16,17)
InChIKeyMHFGWXBJOURNSH-UHFFFAOYSA-N
XLogP2.74
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(1-methoxycyclohexyl)pyrimidine-4-carboxylic acid?
The IUPAC name of 5-bromo-2-(1-methoxycyclohexyl)pyrimidine-4-carboxylic acid (CID 106512057) is 5-bromo-2-(1-methoxycyclohexyl)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-bromo-2-(1-methoxycyclohexyl)pyrimidine-4-carboxylic acid?
The canonical SMILES for 5-bromo-2-(1-methoxycyclohexyl)pyrimidine-4-carboxylic acid is COC1(c2ncc(Br)c(C(=O)O)n2)CCCCC1.
What is the InChIKey of 5-bromo-2-(1-methoxycyclohexyl)pyrimidine-4-carboxylic acid?
The InChIKey is MHFGWXBJOURNSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3/c1-18-12(5-3-2-4-6-12)11-14-7-8(13)9(15-11)10(16)17/h7H,2-6H2,1H3,(H,16,17).
What are the key properties of 5-bromo-2-(1-methoxycyclohexyl)pyrimidine-4-carboxylic acid?
5-bromo-2-(1-methoxycyclohexyl)pyrimidine-4-carboxylic acid has a molecular weight of 315.17 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(1-methoxycyclohexyl)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 106512057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).