4-N-(3-bromo-4-fluorophenyl)-5-fluoro-2-N-propylpyrimidine-2,4-diamine

C13H13BrF2N4 — CID 104781958

IUPAC4-N-(3-bromo-4-fluorophenyl)-5-fluoro-2-N-propylpyrimidine-2,4-diamine
SMILESCCCNc1ncc(F)c(Nc2ccc(F)c(Br)c2)n1
InChIInChI=1S/C13H13BrF2N4/c1-2-5-17-13-18-7-11(16)12(20-13)19-8-3-4-10(15)9(14)6-8/h3-4,6-7H,2,5H2,1H3,(H2,17,18,19,20)
InChIKeyMRHAOHNSPHYEDT-UHFFFAOYSA-N
MW343.18 g/mol
LogP4.08
Rot. Bonds5

About 4-N-(3-bromo-4-fluorophenyl)-5-fluoro-2-N-propylpyrimidine-2,4-diamine

4-N-(3-bromo-4-fluorophenyl)-5-fluoro-2-N-propylpyrimidine-2,4-diamine (PubChem CID 104781958) has the molecular formula C13H13BrF2N4 and a molecular weight of 343.18 g/mol. Its IUPAC name is 4-N-(3-bromo-4-fluorophenyl)-5-fluoro-2-N-propylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-bromo-4-fluorophenyl)-5-fluoro-2-N-propylpyrimidine-2,4-diamine
PubChem CID104781958
Molecular FormulaC13H13BrF2N4
Molecular Weight343.18 g/mol
Exact Mass342.03
IUPAC Name4-N-(3-bromo-4-fluorophenyl)-5-fluoro-2-N-propylpyrimidine-2,4-diamine
SMILESCCCNc1ncc(F)c(Nc2ccc(F)c(Br)c2)n1
InChIInChI=1S/C13H13BrF2N4/c1-2-5-17-13-18-7-11(16)12(20-13)19-8-3-4-10(15)9(14)6-8/h3-4,6-7H,2,5H2,1H3,(H2,17,18,19,20)
InChIKeyMRHAOHNSPHYEDT-UHFFFAOYSA-N
XLogP4.08
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.18
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-4-N-(3-chloro-4-fluorophenyl)-2-N-propylpyrimidine-2,4-diamine
CID 80755640
5-fluoro-4-N-(3-fluoro-4-methoxyphenyl)-2-N-propylpyrimidine-2,4-diamine
CID 80773415
4-N-(5-bromo-4-fluoro-2-methylphenyl)-5-fluoro-2-N-propylpyrimidine-2,4-diamine
CID 107594445
4-N-(4-fluoro-3-methylphenyl)-5-methyl-2-N-propylpyrimidine-2,4-diamine
CID 80824532
5-bromo-4-N-(3-fluoro-4-methoxyphenyl)-2-N-propylpyrimidine-2,4-diamine
CID 80773425
3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]benzonitrile
CID 80760830
3-bromo-4-fluoro-N-propylaniline
CID 104776158
5-bromo-4-N-(3-bromo-4-fluorophenyl)-2-N-methylpyrimidine-2,4-diamine
CID 104781960
4-N-(3-bromo-4-methoxyphenyl)-5-methyl-2-N-propylpyrimidine-2,4-diamine
CID 80830476
5-bromo-4-N-(4-bromo-2,5-difluorophenyl)-2-N-propylpyrimidine-2,4-diamine
CID 107608351
4-N-(4-chlorophenyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine
CID 80761361
4-(3-bromo-4-fluorophenoxy)-5-fluoro-N-propylpyrimidin-2-amine
CID 83237096

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-bromo-4-fluorophenyl)-5-fluoro-2-N-propylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3-bromo-4-fluorophenyl)-5-fluoro-2-N-propylpyrimidine-2,4-diamine (CID 104781958) is 4-N-(3-bromo-4-fluorophenyl)-5-fluoro-2-N-propylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3-bromo-4-fluorophenyl)-5-fluoro-2-N-propylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3-bromo-4-fluorophenyl)-5-fluoro-2-N-propylpyrimidine-2,4-diamine is CCCNc1ncc(F)c(Nc2ccc(F)c(Br)c2)n1.
What is the InChIKey of 4-N-(3-bromo-4-fluorophenyl)-5-fluoro-2-N-propylpyrimidine-2,4-diamine?
The InChIKey is MRHAOHNSPHYEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF2N4/c1-2-5-17-13-18-7-11(16)12(20-13)19-8-3-4-10(15)9(14)6-8/h3-4,6-7H,2,5H2,1H3,(H2,17,18,19,20).
What are the key properties of 4-N-(3-bromo-4-fluorophenyl)-5-fluoro-2-N-propylpyrimidine-2,4-diamine?
4-N-(3-bromo-4-fluorophenyl)-5-fluoro-2-N-propylpyrimidine-2,4-diamine has a molecular weight of 343.18 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-bromo-4-fluorophenyl)-5-fluoro-2-N-propylpyrimidine-2,4-diamine is sourced from PubChem (CID 104781958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).