4,6-bis(4-bromophenoxy)pyrimidin-2-amine

C16H11Br2N3O2 — CID 4653404

IUPAC4,6-bis(4-bromophenoxy)pyrimidin-2-amine
SMILESNc1nc(Oc2ccc(Br)cc2)cc(Oc2ccc(Br)cc2)n1
InChIInChI=1S/C16H11Br2N3O2/c17-10-1-5-12(6-2-10)22-14-9-15(21-16(19)20-14)23-13-7-3-11(18)4-8-13/h1-9H,(H2,19,20,21)
InChIKeyHINMIVANRACLNR-UHFFFAOYSA-N
MW437.09 g/mol
LogP5.17
Rot. Bonds4

About 4,6-bis(4-bromophenoxy)pyrimidin-2-amine

4,6-bis(4-bromophenoxy)pyrimidin-2-amine (PubChem CID 4653404) has the molecular formula C16H11Br2N3O2 and a molecular weight of 437.09 g/mol. Its IUPAC name is 4,6-bis(4-bromophenoxy)pyrimidin-2-amine.

Molecular Properties

Compound Name4,6-bis(4-bromophenoxy)pyrimidin-2-amine
PubChem CID4653404
Molecular FormulaC16H11Br2N3O2
Molecular Weight437.09 g/mol
Exact Mass434.92
IUPAC Name4,6-bis(4-bromophenoxy)pyrimidin-2-amine
SMILESNc1nc(Oc2ccc(Br)cc2)cc(Oc2ccc(Br)cc2)n1
InChIInChI=1S/C16H11Br2N3O2/c17-10-1-5-12(6-2-10)22-14-9-15(21-16(19)20-14)23-13-7-3-11(18)4-8-13/h1-9H,(H2,19,20,21)
InChIKeyHINMIVANRACLNR-UHFFFAOYSA-N
XLogP5.17
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.09
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,6-bis(4-bromophenoxy)pyrimidin-2-amine?
The IUPAC name of 4,6-bis(4-bromophenoxy)pyrimidin-2-amine (CID 4653404) is 4,6-bis(4-bromophenoxy)pyrimidin-2-amine.
What is the SMILES notation for 4,6-bis(4-bromophenoxy)pyrimidin-2-amine?
The canonical SMILES for 4,6-bis(4-bromophenoxy)pyrimidin-2-amine is Nc1nc(Oc2ccc(Br)cc2)cc(Oc2ccc(Br)cc2)n1.
What is the InChIKey of 4,6-bis(4-bromophenoxy)pyrimidin-2-amine?
The InChIKey is HINMIVANRACLNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Br2N3O2/c17-10-1-5-12(6-2-10)22-14-9-15(21-16(19)20-14)23-13-7-3-11(18)4-8-13/h1-9H,(H2,19,20,21).
What are the key properties of 4,6-bis(4-bromophenoxy)pyrimidin-2-amine?
4,6-bis(4-bromophenoxy)pyrimidin-2-amine has a molecular weight of 437.09 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(4-bromophenoxy)pyrimidin-2-amine is sourced from PubChem (CID 4653404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).