4-N-(4-bromo-3-fluorophenyl)-5-ethylpyrimidine-4,6-diamine

C12H12BrFN4 — CID 80843069

IUPAC4-N-(4-bromo-3-fluorophenyl)-5-ethylpyrimidine-4,6-diamine
SMILESCCc1c(N)ncnc1Nc1ccc(Br)c(F)c1
InChIInChI=1S/C12H12BrFN4/c1-2-8-11(15)16-6-17-12(8)18-7-3-4-9(13)10(14)5-7/h3-6H,2H2,1H3,(H3,15,16,17,18)
InChIKeyRXLWMBBXNVKEMP-UHFFFAOYSA-N
MW311.16 g/mol
LogP3.27
Rot. Bonds3

About 4-N-(4-bromo-3-fluorophenyl)-5-ethylpyrimidine-4,6-diamine

4-N-(4-bromo-3-fluorophenyl)-5-ethylpyrimidine-4,6-diamine (PubChem CID 80843069) has the molecular formula C12H12BrFN4 and a molecular weight of 311.16 g/mol. Its IUPAC name is 4-N-(4-bromo-3-fluorophenyl)-5-ethylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(4-bromo-3-fluorophenyl)-5-ethylpyrimidine-4,6-diamine
PubChem CID80843069
Molecular FormulaC12H12BrFN4
Molecular Weight311.16 g/mol
Exact Mass310.02
IUPAC Name4-N-(4-bromo-3-fluorophenyl)-5-ethylpyrimidine-4,6-diamine
SMILESCCc1c(N)ncnc1Nc1ccc(Br)c(F)c1
InChIInChI=1S/C12H12BrFN4/c1-2-8-11(15)16-6-17-12(8)18-7-3-4-9(13)10(14)5-7/h3-6H,2H2,1H3,(H3,15,16,17,18)
InChIKeyRXLWMBBXNVKEMP-UHFFFAOYSA-N
XLogP3.27
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 ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-N-(4-bromophenyl)-5-ethylpyrimidine-4,6-diamine
CID 80760702
4-N-(3,4-dichlorophenyl)-5-ethylpyrimidine-4,6-diamine
CID 80769140
5-ethyl-4-N-(3-methylphenyl)pyrimidine-4,6-diamine
CID 80754890
4-N-(2,4-difluorophenyl)-5-ethylpyrimidine-4,6-diamine
CID 80761337
4-N-(1,3-benzodioxol-5-yl)-5-ethylpyrimidine-4,6-diamine
CID 80759767
4-N-(4-tert-butylphenyl)-5-ethylpyrimidine-4,6-diamine
CID 80762731
4-N-[3-(dimethylamino)-4-methylphenyl]-5-ethylpyrimidine-4,6-diamine
CID 115379724
5-ethyl-4-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 80768345
5-ethyl-4-N-(2-fluorophenyl)pyrimidine-4,6-diamine
CID 80760868
4-N-(2-chloro-4,6-difluorophenyl)-5-ethylpyrimidine-4,6-diamine
CID 83082644
4-N-(4-fluoro-3-methoxyphenyl)-5-propylpyrimidine-4,6-diamine
CID 114841127
4-N-(5-bromo-2-iodophenyl)-5-ethylpyrimidine-4,6-diamine
CID 114261736

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-bromo-3-fluorophenyl)-5-ethylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-(4-bromo-3-fluorophenyl)-5-ethylpyrimidine-4,6-diamine (CID 80843069) is 4-N-(4-bromo-3-fluorophenyl)-5-ethylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(4-bromo-3-fluorophenyl)-5-ethylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(4-bromo-3-fluorophenyl)-5-ethylpyrimidine-4,6-diamine is CCc1c(N)ncnc1Nc1ccc(Br)c(F)c1.
What is the InChIKey of 4-N-(4-bromo-3-fluorophenyl)-5-ethylpyrimidine-4,6-diamine?
The InChIKey is RXLWMBBXNVKEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN4/c1-2-8-11(15)16-6-17-12(8)18-7-3-4-9(13)10(14)5-7/h3-6H,2H2,1H3,(H3,15,16,17,18).
What are the key properties of 4-N-(4-bromo-3-fluorophenyl)-5-ethylpyrimidine-4,6-diamine?
4-N-(4-bromo-3-fluorophenyl)-5-ethylpyrimidine-4,6-diamine has a molecular weight of 311.16 g/mol, XLogP of 3.27, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-bromo-3-fluorophenyl)-5-ethylpyrimidine-4,6-diamine is sourced from PubChem (CID 80843069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).