3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]adamantan-1-ol

C14H17ClFN3O — CID 87894538

IUPAC3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]adamantan-1-ol
SMILESOC12CC3CC(C1)CC(Nc1nc(Cl)ncc1F)(C3)C2
InChIInChI=1S/C14H17ClFN3O/c15-12-17-6-10(16)11(18-12)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)
InChIKeyFSFAXBMXMDTVLI-UHFFFAOYSA-N
MW297.76 g/mol
LogP2.76
Rot. Bonds2

About 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]adamantan-1-ol

3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]adamantan-1-ol (PubChem CID 87894538) has the molecular formula C14H17ClFN3O and a molecular weight of 297.76 g/mol. Its IUPAC name is 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]adamantan-1-ol.

Molecular Properties

Compound Name3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]adamantan-1-ol
PubChem CID87894538
Molecular FormulaC14H17ClFN3O
Molecular Weight297.76 g/mol
Exact Mass297.10
IUPAC Name3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]adamantan-1-ol
SMILESOC12CC3CC(C1)CC(Nc1nc(Cl)ncc1F)(C3)C2
InChIInChI=1S/C14H17ClFN3O/c15-12-17-6-10(16)11(18-12)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)
InChIKeyFSFAXBMXMDTVLI-UHFFFAOYSA-N
XLogP2.76
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.76
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]adamantan-1-ol?
The IUPAC name of 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]adamantan-1-ol (CID 87894538) is 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]adamantan-1-ol.
What is the SMILES notation for 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]adamantan-1-ol?
The canonical SMILES for 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]adamantan-1-ol is OC12CC3CC(C1)CC(Nc1nc(Cl)ncc1F)(C3)C2.
What is the InChIKey of 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]adamantan-1-ol?
The InChIKey is FSFAXBMXMDTVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFN3O/c15-12-17-6-10(16)11(18-12)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-[(2-chloro-5-fluoropyrimidin-4-yl)amino]adamantan-1-ol?
3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]adamantan-1-ol has a molecular weight of 297.76 g/mol, XLogP of 2.76, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]adamantan-1-ol is sourced from PubChem (CID 87894538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).