1-(5-bromopyrimidin-2-yl)cyclohexan-1-ol;ethyl formate

C13H19BrN2O3 — CID 174824588

IUPAC1-(5-bromopyrimidin-2-yl)cyclohexan-1-ol;ethyl formate
SMILESCCOC=O.OC1(c2ncc(Br)cn2)CCCCC1
InChIInChI=1S/C10H13BrN2O.C3H6O2/c11-8-6-12-9(13-7-8)10(14)4-2-1-3-5-10;1-2-5-3-4/h6-7,14H,1-5H2;3H,2H2,1H3
InChIKeyKLNAALXIVUXXLS-UHFFFAOYSA-N
MW331.21 g/mol
LogP2.57
Rot. Bonds3

About 1-(5-bromopyrimidin-2-yl)cyclohexan-1-ol;ethyl formate

1-(5-bromopyrimidin-2-yl)cyclohexan-1-ol;ethyl formate (PubChem CID 174824588) has the molecular formula C13H19BrN2O3 and a molecular weight of 331.21 g/mol. Its IUPAC name is 1-(5-bromopyrimidin-2-yl)cyclohexan-1-ol;ethyl formate.

Molecular Properties

Compound Name1-(5-bromopyrimidin-2-yl)cyclohexan-1-ol;ethyl formate
PubChem CID174824588
Molecular FormulaC13H19BrN2O3
Molecular Weight331.21 g/mol
Exact Mass330.06
IUPAC Name1-(5-bromopyrimidin-2-yl)cyclohexan-1-ol;ethyl formate
SMILESCCOC=O.OC1(c2ncc(Br)cn2)CCCCC1
InChIInChI=1S/C10H13BrN2O.C3H6O2/c11-8-6-12-9(13-7-8)10(14)4-2-1-3-5-10;1-2-5-3-4/h6-7,14H,1-5H2;3H,2H2,1H3
InChIKeyKLNAALXIVUXXLS-UHFFFAOYSA-N
XLogP2.57
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 1-(5-bromopyrimidin-2-yl)cyclohexan-1-ol;ethyl formate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl formate;1-(4-methoxyphenyl)cyclobutan-1-ol
CID 174816439
5-(5-bromopyrimidin-2-yl)spiro[2.3]hexan-5-ol;ethane
CID 178039114
1-amino-2-(5-bromopyrimidin-2-yl)-2-methylcyclohexan-1-ol
CID 142668143
4-(5-bromopyrimidin-2-yl)oxan-4-ol;oxan-4-one
CID 159685962
ethyl formate;1-methylcyclobutan-1-amine
CID 174536210
ethyl formate;methanol
CID 87496134
1-(5-bromopyrimidin-2-yl)cyclobutane-1,3-diol
CID 118138246
2-(1-ethoxycycloheptyl)-4-ethylpyrimidine-5-carboxylic acid
CID 116775102
cyclohexanone;ethyl formate
CID 134360751
1-[5-(trifluoromethyl)pyrimidin-2-yl]cyclobutan-1-ol
CID 163274460
[1-(5-bromopyrimidin-2-yl)cyclopentyl]methanamine
CID 130544639
2-azaspiro[4.5]decane;ethyl formate
CID 144702388

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromopyrimidin-2-yl)cyclohexan-1-ol;ethyl formate?
The IUPAC name of 1-(5-bromopyrimidin-2-yl)cyclohexan-1-ol;ethyl formate (CID 174824588) is 1-(5-bromopyrimidin-2-yl)cyclohexan-1-ol;ethyl formate.
What is the SMILES notation for 1-(5-bromopyrimidin-2-yl)cyclohexan-1-ol;ethyl formate?
The canonical SMILES for 1-(5-bromopyrimidin-2-yl)cyclohexan-1-ol;ethyl formate is CCOC=O.OC1(c2ncc(Br)cn2)CCCCC1.
What is the InChIKey of 1-(5-bromopyrimidin-2-yl)cyclohexan-1-ol;ethyl formate?
The InChIKey is KLNAALXIVUXXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O.C3H6O2/c11-8-6-12-9(13-7-8)10(14)4-2-1-3-5-10;1-2-5-3-4/h6-7,14H,1-5H2;3H,2H2,1H3.
What are the key properties of 1-(5-bromopyrimidin-2-yl)cyclohexan-1-ol;ethyl formate?
1-(5-bromopyrimidin-2-yl)cyclohexan-1-ol;ethyl formate has a molecular weight of 331.21 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromopyrimidin-2-yl)cyclohexan-1-ol;ethyl formate is sourced from PubChem (CID 174824588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).