5-bromo-4-N-(4-bromo-2,5-difluorophenyl)-2-N-propylpyrimidine-2,4-diamine

C13H12Br2F2N4 — CID 107608351

IUPAC5-bromo-4-N-(4-bromo-2,5-difluorophenyl)-2-N-propylpyrimidine-2,4-diamine
SMILESCCCNc1ncc(Br)c(Nc2cc(F)c(Br)cc2F)n1
InChIInChI=1S/C13H12Br2F2N4/c1-2-3-18-13-19-6-8(15)12(21-13)20-11-5-9(16)7(14)4-10(11)17/h4-6H,2-3H2,1H3,(H2,18,19,20,21)
InChIKeyDTNGDQLKBMKEOC-UHFFFAOYSA-N
MW422.07 g/mol
LogP4.85
Rot. Bonds5

About 5-bromo-4-N-(4-bromo-2,5-difluorophenyl)-2-N-propylpyrimidine-2,4-diamine

5-bromo-4-N-(4-bromo-2,5-difluorophenyl)-2-N-propylpyrimidine-2,4-diamine (PubChem CID 107608351) has the molecular formula C13H12Br2F2N4 and a molecular weight of 422.07 g/mol. Its IUPAC name is 5-bromo-4-N-(4-bromo-2,5-difluorophenyl)-2-N-propylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-4-N-(4-bromo-2,5-difluorophenyl)-2-N-propylpyrimidine-2,4-diamine
PubChem CID107608351
Molecular FormulaC13H12Br2F2N4
Molecular Weight422.07 g/mol
Exact Mass419.94
IUPAC Name5-bromo-4-N-(4-bromo-2,5-difluorophenyl)-2-N-propylpyrimidine-2,4-diamine
SMILESCCCNc1ncc(Br)c(Nc2cc(F)c(Br)cc2F)n1
InChIInChI=1S/C13H12Br2F2N4/c1-2-3-18-13-19-6-8(15)12(21-13)20-11-5-9(16)7(14)4-10(11)17/h4-6H,2-3H2,1H3,(H2,18,19,20,21)
InChIKeyDTNGDQLKBMKEOC-UHFFFAOYSA-N
XLogP4.85
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.07
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

5-bromo-4-N-(5-bromo-2,4-difluorophenyl)-2-N-ethylpyrimidine-2,4-diamine
CID 102855605
5-bromo-4-N-(5-fluoro-2-methylphenyl)-2-N-propylpyrimidine-2,4-diamine
CID 80761631
4-N-(5-bromo-4-fluoro-2-methylphenyl)-5-fluoro-2-N-propylpyrimidine-2,4-diamine
CID 107594445
4-N-(2,5-difluoro-4-methylphenyl)-5-methyl-2-N-propylpyrimidine-2,4-diamine
CID 103587864
5-bromo-4-N-(5-bromo-2-methylphenyl)-2-N-propylpyrimidine-2,4-diamine
CID 80789415
5-bromo-4-N-(3-chloro-4-fluorophenyl)-2-N-propylpyrimidine-2,4-diamine
CID 80755640
5-bromo-4-N-methyl-2-N-propylpyrimidine-2,4-diamine
CID 80769891
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
5-bromo-4-N-(5-bromo-2-methoxyphenyl)-2-N-propylpyrimidine-2,4-diamine
CID 80785165
5-bromo-4-N-octyl-2-N-propylpyrimidine-2,4-diamine
CID 115565375
5-bromo-N-(2,5-difluoro-4-methylphenyl)-2-hydrazinylpyrimidin-4-amine
CID 103587907

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-(4-bromo-2,5-difluorophenyl)-2-N-propylpyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-4-N-(4-bromo-2,5-difluorophenyl)-2-N-propylpyrimidine-2,4-diamine (CID 107608351) is 5-bromo-4-N-(4-bromo-2,5-difluorophenyl)-2-N-propylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-4-N-(4-bromo-2,5-difluorophenyl)-2-N-propylpyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-4-N-(4-bromo-2,5-difluorophenyl)-2-N-propylpyrimidine-2,4-diamine is CCCNc1ncc(Br)c(Nc2cc(F)c(Br)cc2F)n1.
What is the InChIKey of 5-bromo-4-N-(4-bromo-2,5-difluorophenyl)-2-N-propylpyrimidine-2,4-diamine?
The InChIKey is DTNGDQLKBMKEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Br2F2N4/c1-2-3-18-13-19-6-8(15)12(21-13)20-11-5-9(16)7(14)4-10(11)17/h4-6H,2-3H2,1H3,(H2,18,19,20,21).
What are the key properties of 5-bromo-4-N-(4-bromo-2,5-difluorophenyl)-2-N-propylpyrimidine-2,4-diamine?
5-bromo-4-N-(4-bromo-2,5-difluorophenyl)-2-N-propylpyrimidine-2,4-diamine has a molecular weight of 422.07 g/mol, XLogP of 4.85, 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-(4-bromo-2,5-difluorophenyl)-2-N-propylpyrimidine-2,4-diamine is sourced from PubChem (CID 107608351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).