6-bromo-2-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine

C10H15BrN4O — CID 116795913

IUPAC6-bromo-2-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine
SMILESNc1cc(Br)nc(NCC2CCOCC2)n1
InChIInChI=1S/C10H15BrN4O/c11-8-5-9(12)15-10(14-8)13-6-7-1-3-16-4-2-7/h5,7H,1-4,6H2,(H3,12,13,14,15)
InChIKeyFXBIQLLMBDUOLM-UHFFFAOYSA-N
MW287.16 g/mol
LogP1.66
Rot. Bonds3

About 6-bromo-2-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine

6-bromo-2-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine (PubChem CID 116795913) has the molecular formula C10H15BrN4O and a molecular weight of 287.16 g/mol. Its IUPAC name is 6-bromo-2-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-bromo-2-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine
PubChem CID116795913
Molecular FormulaC10H15BrN4O
Molecular Weight287.16 g/mol
Exact Mass286.04
IUPAC Name6-bromo-2-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine
SMILESNc1cc(Br)nc(NCC2CCOCC2)n1
InChIInChI=1S/C10H15BrN4O/c11-8-5-9(12)15-10(14-8)13-6-7-1-3-16-4-2-7/h5,7H,1-4,6H2,(H3,12,13,14,15)
InChIKeyFXBIQLLMBDUOLM-UHFFFAOYSA-N
XLogP1.66
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.16
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine?
The IUPAC name of 6-bromo-2-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine (CID 116795913) is 6-bromo-2-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 6-bromo-2-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 6-bromo-2-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine is Nc1cc(Br)nc(NCC2CCOCC2)n1.
What is the InChIKey of 6-bromo-2-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine?
The InChIKey is FXBIQLLMBDUOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrN4O/c11-8-5-9(12)15-10(14-8)13-6-7-1-3-16-4-2-7/h5,7H,1-4,6H2,(H3,12,13,14,15).
What are the key properties of 6-bromo-2-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine?
6-bromo-2-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine has a molecular weight of 287.16 g/mol, XLogP of 1.66, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 116795913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).