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

C13H13BrClFN4 — CID 80755640

IUPAC5-bromo-4-N-(3-chloro-4-fluorophenyl)-2-N-propylpyrimidine-2,4-diamine
SMILESCCCNc1ncc(Br)c(Nc2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C13H13BrClFN4/c1-2-5-17-13-18-7-9(14)12(20-13)19-8-3-4-11(16)10(15)6-8/h3-4,6-7H,2,5H2,1H3,(H2,17,18,19,20)
InChIKeyHGZQYEDRAYOWPG-UHFFFAOYSA-N
MW359.63 g/mol
LogP4.60
Rot. Bonds5

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

5-bromo-4-N-(3-chloro-4-fluorophenyl)-2-N-propylpyrimidine-2,4-diamine (PubChem CID 80755640) has the molecular formula C13H13BrClFN4 and a molecular weight of 359.63 g/mol. Its IUPAC name is 5-bromo-4-N-(3-chloro-4-fluorophenyl)-2-N-propylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-4-N-(3-chloro-4-fluorophenyl)-2-N-propylpyrimidine-2,4-diamine
PubChem CID80755640
Molecular FormulaC13H13BrClFN4
Molecular Weight359.63 g/mol
Exact Mass358.00
IUPAC Name5-bromo-4-N-(3-chloro-4-fluorophenyl)-2-N-propylpyrimidine-2,4-diamine
SMILESCCCNc1ncc(Br)c(Nc2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C13H13BrClFN4/c1-2-5-17-13-18-7-9(14)12(20-13)19-8-3-4-11(16)10(15)6-8/h3-4,6-7H,2,5H2,1H3,(H2,17,18,19,20)
InChIKeyHGZQYEDRAYOWPG-UHFFFAOYSA-N
XLogP4.60
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.63
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-N-(3-bromo-4-fluorophenyl)-5-fluoro-2-N-propylpyrimidine-2,4-diamine
CID 104781958
5-bromo-4-N-(3-fluoro-4-methoxyphenyl)-2-N-propylpyrimidine-2,4-diamine
CID 80773425
N-[2-[[5-bromo-2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]ethyl]acetamide
CID 59354098
4-N-(4-fluoro-3-methylphenyl)-5-methyl-2-N-propylpyrimidine-2,4-diamine
CID 80824532
5-bromo-4-N-(4-bromo-2,5-difluorophenyl)-2-N-propylpyrimidine-2,4-diamine
CID 107608351
5-chloro-4-N-(3-fluoro-4-methoxyphenyl)-2-N-propylpyrimidine-2,4-diamine
CID 80773272
5-bromo-4-N-(3-bromo-4-fluorophenyl)-2-N-methylpyrimidine-2,4-diamine
CID 104781960
5-bromo-4-N-(5-fluoro-2-methylphenyl)-2-N-propylpyrimidine-2,4-diamine
CID 80761631
5-chloro-4-N-(4-chloro-2-fluorophenyl)-2-N-propylpyrimidine-2,4-diamine
CID 80800384
5-chloro-4-N-(3-chloro-5-fluorophenyl)-2-N-propylpyrimidine-2,4-diamine
CID 107371057
2-N-(3-chloro-4-fluorophenyl)-6-N-propylpyrazine-2,6-diamine
CID 80755290
5-chloro-4-N-(2,4-dichlorophenyl)-2-N-propylpyrimidine-2,4-diamine
CID 80759449

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-(3-chloro-4-fluorophenyl)-2-N-propylpyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-4-N-(3-chloro-4-fluorophenyl)-2-N-propylpyrimidine-2,4-diamine (CID 80755640) is 5-bromo-4-N-(3-chloro-4-fluorophenyl)-2-N-propylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-4-N-(3-chloro-4-fluorophenyl)-2-N-propylpyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-4-N-(3-chloro-4-fluorophenyl)-2-N-propylpyrimidine-2,4-diamine is CCCNc1ncc(Br)c(Nc2ccc(F)c(Cl)c2)n1.
What is the InChIKey of 5-bromo-4-N-(3-chloro-4-fluorophenyl)-2-N-propylpyrimidine-2,4-diamine?
The InChIKey is HGZQYEDRAYOWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClFN4/c1-2-5-17-13-18-7-9(14)12(20-13)19-8-3-4-11(16)10(15)6-8/h3-4,6-7H,2,5H2,1H3,(H2,17,18,19,20).
What are the key properties of 5-bromo-4-N-(3-chloro-4-fluorophenyl)-2-N-propylpyrimidine-2,4-diamine?
5-bromo-4-N-(3-chloro-4-fluorophenyl)-2-N-propylpyrimidine-2,4-diamine has a molecular weight of 359.63 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-N-(3-chloro-4-fluorophenyl)-2-N-propylpyrimidine-2,4-diamine is sourced from PubChem (CID 80755640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).