5-bromo-4-N-[1-(2-fluorophenyl)ethyl]pyrimidine-4,6-diamine

C12H12BrFN4 — CID 114072083

IUPAC5-bromo-4-N-[1-(2-fluorophenyl)ethyl]pyrimidine-4,6-diamine
SMILESCC(Nc1ncnc(N)c1Br)c1ccccc1F
InChIInChI=1S/C12H12BrFN4/c1-7(8-4-2-3-5-9(8)14)18-12-10(13)11(15)16-6-17-12/h2-7H,1H3,(H3,15,16,17,18)
InChIKeyIAPVSBQTZATEDN-UHFFFAOYSA-N
MW311.16 g/mol
LogP3.13
Rot. Bonds3

About 5-bromo-4-N-[1-(2-fluorophenyl)ethyl]pyrimidine-4,6-diamine

5-bromo-4-N-[1-(2-fluorophenyl)ethyl]pyrimidine-4,6-diamine (PubChem CID 114072083) has the molecular formula C12H12BrFN4 and a molecular weight of 311.16 g/mol. Its IUPAC name is 5-bromo-4-N-[1-(2-fluorophenyl)ethyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name5-bromo-4-N-[1-(2-fluorophenyl)ethyl]pyrimidine-4,6-diamine
PubChem CID114072083
Molecular FormulaC12H12BrFN4
Molecular Weight311.16 g/mol
Exact Mass310.02
IUPAC Name5-bromo-4-N-[1-(2-fluorophenyl)ethyl]pyrimidine-4,6-diamine
SMILESCC(Nc1ncnc(N)c1Br)c1ccccc1F
InChIInChI=1S/C12H12BrFN4/c1-7(8-4-2-3-5-9(8)14)18-12-10(13)11(15)16-6-17-12/h2-7H,1H3,(H3,15,16,17,18)
InChIKeyIAPVSBQTZATEDN-UHFFFAOYSA-N
XLogP3.13
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.16
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-[1-(2-fluorophenyl)ethyl]pyrimidine-4,6-diamine?
The IUPAC name of 5-bromo-4-N-[1-(2-fluorophenyl)ethyl]pyrimidine-4,6-diamine (CID 114072083) is 5-bromo-4-N-[1-(2-fluorophenyl)ethyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 5-bromo-4-N-[1-(2-fluorophenyl)ethyl]pyrimidine-4,6-diamine?
The canonical SMILES for 5-bromo-4-N-[1-(2-fluorophenyl)ethyl]pyrimidine-4,6-diamine is CC(Nc1ncnc(N)c1Br)c1ccccc1F.
What is the InChIKey of 5-bromo-4-N-[1-(2-fluorophenyl)ethyl]pyrimidine-4,6-diamine?
The InChIKey is IAPVSBQTZATEDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN4/c1-7(8-4-2-3-5-9(8)14)18-12-10(13)11(15)16-6-17-12/h2-7H,1H3,(H3,15,16,17,18).
What are the key properties of 5-bromo-4-N-[1-(2-fluorophenyl)ethyl]pyrimidine-4,6-diamine?
5-bromo-4-N-[1-(2-fluorophenyl)ethyl]pyrimidine-4,6-diamine has a molecular weight of 311.16 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-N-[1-(2-fluorophenyl)ethyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 114072083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).