5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-4-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine

C14H15BrF3N5O — CID 148768043

IUPAC5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-4-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine
SMILESCC(C)c1cnc(Br)cc1Oc1cnc(N)nc1NCC(F)(F)F
InChIInChI=1S/C14H15BrF3N5O/c1-7(2)8-4-20-11(15)3-9(8)24-10-5-21-13(19)23-12(10)22-6-14(16,17)18/h3-5,7H,6H2,1-2H3,(H3,19,21,22,23)
InChIKeyOHVVWIWPIUDWHE-UHFFFAOYSA-N
MW406.21 g/mol
LogP4.11
Rot. Bonds5

About 5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-4-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine

5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-4-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine (PubChem CID 148768043) has the molecular formula C14H15BrF3N5O and a molecular weight of 406.21 g/mol. Its IUPAC name is 5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-4-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-4-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine
PubChem CID148768043
Molecular FormulaC14H15BrF3N5O
Molecular Weight406.21 g/mol
Exact Mass405.04
IUPAC Name5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-4-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine
SMILESCC(C)c1cnc(Br)cc1Oc1cnc(N)nc1NCC(F)(F)F
InChIInChI=1S/C14H15BrF3N5O/c1-7(2)8-4-20-11(15)3-9(8)24-10-5-21-13(19)23-12(10)22-6-14(16,17)18/h3-5,7H,6H2,1-2H3,(H3,19,21,22,23)
InChIKeyOHVVWIWPIUDWHE-UHFFFAOYSA-N
XLogP4.11
TPSA85.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.21
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-4-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-4-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine (CID 148768043) is 5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-4-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-4-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-4-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine is CC(C)c1cnc(Br)cc1Oc1cnc(N)nc1NCC(F)(F)F.
What is the InChIKey of 5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-4-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine?
The InChIKey is OHVVWIWPIUDWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrF3N5O/c1-7(2)8-4-20-11(15)3-9(8)24-10-5-21-13(19)23-12(10)22-6-14(16,17)18/h3-5,7H,6H2,1-2H3,(H3,19,21,22,23).
What are the key properties of 5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-4-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine?
5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-4-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine has a molecular weight of 406.21 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-4-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 148768043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).