N-[(2-chloro-4-pyridinyl)methyl]-N-methyl-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine

C14H10ClF3N6O — CID 71577038

IUPACN-[(2-chloro-4-pyridinyl)methyl]-N-methyl-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine
SMILESCN(Cc1ccnc(Cl)c1)c1ncc(-c2noc(C(F)(F)F)n2)cn1
InChIInChI=1S/C14H10ClF3N6O/c1-24(7-8-2-3-19-10(15)4-8)13-20-5-9(6-21-13)11-22-12(25-23-11)14(16,17)18/h2-6H,7H2,1H3
InChIKeyDASJQZQCLNUTHC-UHFFFAOYSA-N
MW370.72 g/mol
LogP3.23
Rot. Bonds4

About N-[(2-chloro-4-pyridinyl)methyl]-N-methyl-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine

N-[(2-chloro-4-pyridinyl)methyl]-N-methyl-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine (PubChem CID 71577038) has the molecular formula C14H10ClF3N6O and a molecular weight of 370.72 g/mol. Its IUPAC name is N-[(2-chloro-4-pyridinyl)methyl]-N-methyl-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(2-chloro-4-pyridinyl)methyl]-N-methyl-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine
PubChem CID71577038
Molecular FormulaC14H10ClF3N6O
Molecular Weight370.72 g/mol
Exact Mass370.06
IUPAC NameN-[(2-chloro-4-pyridinyl)methyl]-N-methyl-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine
SMILESCN(Cc1ccnc(Cl)c1)c1ncc(-c2noc(C(F)(F)F)n2)cn1
InChIInChI=1S/C14H10ClF3N6O/c1-24(7-8-2-3-19-10(15)4-8)13-20-5-9(6-21-13)11-22-12(25-23-11)14(16,17)18/h2-6H,7H2,1H3
InChIKeyDASJQZQCLNUTHC-UHFFFAOYSA-N
XLogP3.23
TPSA80.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.72
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-pyridinyl)methyl]-N-methyl-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine?
The IUPAC name of N-[(2-chloro-4-pyridinyl)methyl]-N-methyl-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine (CID 71577038) is N-[(2-chloro-4-pyridinyl)methyl]-N-methyl-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine.
What is the SMILES notation for N-[(2-chloro-4-pyridinyl)methyl]-N-methyl-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine?
The canonical SMILES for N-[(2-chloro-4-pyridinyl)methyl]-N-methyl-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine is CN(Cc1ccnc(Cl)c1)c1ncc(-c2noc(C(F)(F)F)n2)cn1.
What is the InChIKey of N-[(2-chloro-4-pyridinyl)methyl]-N-methyl-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine?
The InChIKey is DASJQZQCLNUTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF3N6O/c1-24(7-8-2-3-19-10(15)4-8)13-20-5-9(6-21-13)11-22-12(25-23-11)14(16,17)18/h2-6H,7H2,1H3.
What are the key properties of N-[(2-chloro-4-pyridinyl)methyl]-N-methyl-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine?
N-[(2-chloro-4-pyridinyl)methyl]-N-methyl-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine has a molecular weight of 370.72 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-pyridinyl)methyl]-N-methyl-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 71577038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).