3-[(5-bromo-2-chloropyrimidin-4-yl)amino]adamantan-1-ol

C14H17BrClN3O — CID 87894541

IUPAC3-[(5-bromo-2-chloropyrimidin-4-yl)amino]adamantan-1-ol
SMILESOC12CC3CC(C1)CC(Nc1nc(Cl)ncc1Br)(C3)C2
InChIInChI=1S/C14H17BrClN3O/c15-10-6-17-12(16)18-11(10)19-13-2-8-1-9(3-13)5-14(20,4-8)7-13/h6,8-9,20H,1-5,7H2,(H,17,18,19)
InChIKeyYLPDXJLOBGAACG-UHFFFAOYSA-N
MW358.67 g/mol
LogP3.39
Rot. Bonds2

About 3-[(5-bromo-2-chloropyrimidin-4-yl)amino]adamantan-1-ol

3-[(5-bromo-2-chloropyrimidin-4-yl)amino]adamantan-1-ol (PubChem CID 87894541) has the molecular formula C14H17BrClN3O and a molecular weight of 358.67 g/mol. Its IUPAC name is 3-[(5-bromo-2-chloropyrimidin-4-yl)amino]adamantan-1-ol.

Molecular Properties

Compound Name3-[(5-bromo-2-chloropyrimidin-4-yl)amino]adamantan-1-ol
PubChem CID87894541
Molecular FormulaC14H17BrClN3O
Molecular Weight358.67 g/mol
Exact Mass357.02
IUPAC Name3-[(5-bromo-2-chloropyrimidin-4-yl)amino]adamantan-1-ol
SMILESOC12CC3CC(C1)CC(Nc1nc(Cl)ncc1Br)(C3)C2
InChIInChI=1S/C14H17BrClN3O/c15-10-6-17-12(16)18-11(10)19-13-2-8-1-9(3-13)5-14(20,4-8)7-13/h6,8-9,20H,1-5,7H2,(H,17,18,19)
InChIKeyYLPDXJLOBGAACG-UHFFFAOYSA-N
XLogP3.39
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.67
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(5-bromo-2-chloropyrimidin-4-yl)amino]adamantan-1-ol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-chloropyrimidin-4-yl)amino]adamantan-1-ol?
The IUPAC name of 3-[(5-bromo-2-chloropyrimidin-4-yl)amino]adamantan-1-ol (CID 87894541) is 3-[(5-bromo-2-chloropyrimidin-4-yl)amino]adamantan-1-ol.
What is the SMILES notation for 3-[(5-bromo-2-chloropyrimidin-4-yl)amino]adamantan-1-ol?
The canonical SMILES for 3-[(5-bromo-2-chloropyrimidin-4-yl)amino]adamantan-1-ol is OC12CC3CC(C1)CC(Nc1nc(Cl)ncc1Br)(C3)C2.
What is the InChIKey of 3-[(5-bromo-2-chloropyrimidin-4-yl)amino]adamantan-1-ol?
The InChIKey is YLPDXJLOBGAACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClN3O/c15-10-6-17-12(16)18-11(10)19-13-2-8-1-9(3-13)5-14(20,4-8)7-13/h6,8-9,20H,1-5,7H2,(H,17,18,19).
What are the key properties of 3-[(5-bromo-2-chloropyrimidin-4-yl)amino]adamantan-1-ol?
3-[(5-bromo-2-chloropyrimidin-4-yl)amino]adamantan-1-ol has a molecular weight of 358.67 g/mol, XLogP of 3.39, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-chloropyrimidin-4-yl)amino]adamantan-1-ol is sourced from PubChem (CID 87894541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).