N-(1-adamantyl)-2-chloro-5-(trifluoromethyl)pyrimidin-4-amine

C15H17ClF3N3 — CID 87894499

IUPACN-(1-adamantyl)-2-chloro-5-(trifluoromethyl)pyrimidin-4-amine
SMILESFC(F)(F)c1cnc(Cl)nc1NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H17ClF3N3/c16-13-20-7-11(15(17,18)19)12(21-13)22-14-4-8-1-9(5-14)3-10(2-8)6-14/h7-10H,1-6H2,(H,20,21,22)
InChIKeyUALBSMCTMODFGP-UHFFFAOYSA-N
MW331.77 g/mol
LogP4.53
Rot. Bonds2

About N-(1-adamantyl)-2-chloro-5-(trifluoromethyl)pyrimidin-4-amine

N-(1-adamantyl)-2-chloro-5-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 87894499) has the molecular formula C15H17ClF3N3 and a molecular weight of 331.77 g/mol. Its IUPAC name is N-(1-adamantyl)-2-chloro-5-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-(1-adamantyl)-2-chloro-5-(trifluoromethyl)pyrimidin-4-amine
PubChem CID87894499
Molecular FormulaC15H17ClF3N3
Molecular Weight331.77 g/mol
Exact Mass331.11
IUPAC NameN-(1-adamantyl)-2-chloro-5-(trifluoromethyl)pyrimidin-4-amine
SMILESFC(F)(F)c1cnc(Cl)nc1NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H17ClF3N3/c16-13-20-7-11(15(17,18)19)12(21-13)22-14-4-8-1-9(5-14)3-10(2-8)6-14/h7-10H,1-6H2,(H,20,21,22)
InChIKeyUALBSMCTMODFGP-UHFFFAOYSA-N
XLogP4.53
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.77
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-2-chloro-5-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of N-(1-adamantyl)-2-chloro-5-(trifluoromethyl)pyrimidin-4-amine (CID 87894499) is N-(1-adamantyl)-2-chloro-5-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for N-(1-adamantyl)-2-chloro-5-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for N-(1-adamantyl)-2-chloro-5-(trifluoromethyl)pyrimidin-4-amine is FC(F)(F)c1cnc(Cl)nc1NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantyl)-2-chloro-5-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is UALBSMCTMODFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClF3N3/c16-13-20-7-11(15(17,18)19)12(21-13)22-14-4-8-1-9(5-14)3-10(2-8)6-14/h7-10H,1-6H2,(H,20,21,22).
What are the key properties of N-(1-adamantyl)-2-chloro-5-(trifluoromethyl)pyrimidin-4-amine?
N-(1-adamantyl)-2-chloro-5-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 331.77 g/mol, XLogP of 4.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-2-chloro-5-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 87894499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).