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

C15H17ClF3N3O — CID 91049794

IUPAC3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]adamantan-1-ol
SMILESOC12CC3CC(C1)CC(Nc1nc(Cl)ncc1C(F)(F)F)(C3)C2
InChIInChI=1S/C15H17ClF3N3O/c16-12-20-6-10(15(17,18)19)11(21-12)22-13-2-8-1-9(3-13)5-14(23,4-8)7-13/h6,8-9,23H,1-5,7H2,(H,20,21,22)
InChIKeyPUPCJJLVTSECOE-UHFFFAOYSA-N
MW347.77 g/mol
LogP3.64
Rot. Bonds2

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

3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]adamantan-1-ol (PubChem CID 91049794) has the molecular formula C15H17ClF3N3O and a molecular weight of 347.77 g/mol. Its IUPAC name is 3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]adamantan-1-ol.

Molecular Properties

Compound Name3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]adamantan-1-ol
PubChem CID91049794
Molecular FormulaC15H17ClF3N3O
Molecular Weight347.77 g/mol
Exact Mass347.10
IUPAC Name3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]adamantan-1-ol
SMILESOC12CC3CC(C1)CC(Nc1nc(Cl)ncc1C(F)(F)F)(C3)C2
InChIInChI=1S/C15H17ClF3N3O/c16-12-20-6-10(15(17,18)19)11(21-12)22-13-2-8-1-9(3-13)5-14(23,4-8)7-13/h6,8-9,23H,1-5,7H2,(H,20,21,22)
InChIKeyPUPCJJLVTSECOE-UHFFFAOYSA-N
XLogP3.64
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.77
LogP ≤ 53.64
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-(trifluoromethyl)pyrimidin-4-yl]amino]adamantan-1-ol?
The IUPAC name of 3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]adamantan-1-ol (CID 91049794) is 3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]adamantan-1-ol.
What is the SMILES notation for 3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]adamantan-1-ol?
The canonical SMILES for 3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]adamantan-1-ol is OC12CC3CC(C1)CC(Nc1nc(Cl)ncc1C(F)(F)F)(C3)C2.
What is the InChIKey of 3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]adamantan-1-ol?
The InChIKey is PUPCJJLVTSECOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClF3N3O/c16-12-20-6-10(15(17,18)19)11(21-12)22-13-2-8-1-9(3-13)5-14(23,4-8)7-13/h6,8-9,23H,1-5,7H2,(H,20,21,22).
What are the key properties of 3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]adamantan-1-ol?
3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]adamantan-1-ol has a molecular weight of 347.77 g/mol, XLogP of 3.64, 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-(trifluoromethyl)pyrimidin-4-yl]amino]adamantan-1-ol is sourced from PubChem (CID 91049794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).