2-N,4-N-bis(3-bromophenyl)-5-fluoropyrimidine-2,4-diamine

C16H11Br2FN4 — CID 1109437

IUPAC2-N,4-N-bis(3-bromophenyl)-5-fluoropyrimidine-2,4-diamine
SMILESFc1cnc(Nc2cccc(Br)c2)nc1Nc1cccc(Br)c1
InChIInChI=1S/C16H11Br2FN4/c17-10-3-1-5-12(7-10)21-15-14(19)9-20-16(23-15)22-13-6-2-4-11(18)8-13/h1-9H,(H2,20,21,22,23)
InChIKeyJMFBVEWGVFCOKD-UHFFFAOYSA-N
MW438.10 g/mol
LogP5.63
Rot. Bonds4

About 2-N,4-N-bis(3-bromophenyl)-5-fluoropyrimidine-2,4-diamine

2-N,4-N-bis(3-bromophenyl)-5-fluoropyrimidine-2,4-diamine (PubChem CID 1109437) has the molecular formula C16H11Br2FN4 and a molecular weight of 438.10 g/mol. Its IUPAC name is 2-N,4-N-bis(3-bromophenyl)-5-fluoropyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N,4-N-bis(3-bromophenyl)-5-fluoropyrimidine-2,4-diamine
PubChem CID1109437
Molecular FormulaC16H11Br2FN4
Molecular Weight438.10 g/mol
Exact Mass435.93
IUPAC Name2-N,4-N-bis(3-bromophenyl)-5-fluoropyrimidine-2,4-diamine
SMILESFc1cnc(Nc2cccc(Br)c2)nc1Nc1cccc(Br)c1
InChIInChI=1S/C16H11Br2FN4/c17-10-3-1-5-12(7-10)21-15-14(19)9-20-16(23-15)22-13-6-2-4-11(18)8-13/h1-9H,(H2,20,21,22,23)
InChIKeyJMFBVEWGVFCOKD-UHFFFAOYSA-N
XLogP5.63
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.10
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-N,4-N-bis(3-bromophenyl)-5-fluoropyrimidine-2,4-diamine?
The IUPAC name of 2-N,4-N-bis(3-bromophenyl)-5-fluoropyrimidine-2,4-diamine (CID 1109437) is 2-N,4-N-bis(3-bromophenyl)-5-fluoropyrimidine-2,4-diamine.
What is the SMILES notation for 2-N,4-N-bis(3-bromophenyl)-5-fluoropyrimidine-2,4-diamine?
The canonical SMILES for 2-N,4-N-bis(3-bromophenyl)-5-fluoropyrimidine-2,4-diamine is Fc1cnc(Nc2cccc(Br)c2)nc1Nc1cccc(Br)c1.
What is the InChIKey of 2-N,4-N-bis(3-bromophenyl)-5-fluoropyrimidine-2,4-diamine?
The InChIKey is JMFBVEWGVFCOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Br2FN4/c17-10-3-1-5-12(7-10)21-15-14(19)9-20-16(23-15)22-13-6-2-4-11(18)8-13/h1-9H,(H2,20,21,22,23).
What are the key properties of 2-N,4-N-bis(3-bromophenyl)-5-fluoropyrimidine-2,4-diamine?
2-N,4-N-bis(3-bromophenyl)-5-fluoropyrimidine-2,4-diamine has a molecular weight of 438.10 g/mol, XLogP of 5.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N-bis(3-bromophenyl)-5-fluoropyrimidine-2,4-diamine is sourced from PubChem (CID 1109437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).