5-bromo-2-N-ethyl-4-N-(2,2,3,3-tetrafluoropropyl)pyrimidine-2,4-diamine

C9H11BrF4N4 — CID 114169916

IUPAC5-bromo-2-N-ethyl-4-N-(2,2,3,3-tetrafluoropropyl)pyrimidine-2,4-diamine
SMILESCCNc1ncc(Br)c(NCC(F)(F)C(F)F)n1
InChIInChI=1S/C9H11BrF4N4/c1-2-15-8-16-3-5(10)6(18-8)17-4-9(13,14)7(11)12/h3,7H,2,4H2,1H3,(H2,15,16,17,18)
InChIKeyMLELPDWJJKRKQJ-UHFFFAOYSA-N
MW331.11 g/mol
LogP2.98
Rot. Bonds6

About 5-bromo-2-N-ethyl-4-N-(2,2,3,3-tetrafluoropropyl)pyrimidine-2,4-diamine

5-bromo-2-N-ethyl-4-N-(2,2,3,3-tetrafluoropropyl)pyrimidine-2,4-diamine (PubChem CID 114169916) has the molecular formula C9H11BrF4N4 and a molecular weight of 331.11 g/mol. Its IUPAC name is 5-bromo-2-N-ethyl-4-N-(2,2,3,3-tetrafluoropropyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-2-N-ethyl-4-N-(2,2,3,3-tetrafluoropropyl)pyrimidine-2,4-diamine
PubChem CID114169916
Molecular FormulaC9H11BrF4N4
Molecular Weight331.11 g/mol
Exact Mass330.01
IUPAC Name5-bromo-2-N-ethyl-4-N-(2,2,3,3-tetrafluoropropyl)pyrimidine-2,4-diamine
SMILESCCNc1ncc(Br)c(NCC(F)(F)C(F)F)n1
InChIInChI=1S/C9H11BrF4N4/c1-2-15-8-16-3-5(10)6(18-8)17-4-9(13,14)7(11)12/h3,7H,2,4H2,1H3,(H2,15,16,17,18)
InChIKeyMLELPDWJJKRKQJ-UHFFFAOYSA-N
XLogP2.98
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.11
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-N-ethyl-4-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine
CID 80776985
2-N,5-dimethyl-4-N-(2,2,3,3-tetrafluoropropyl)pyrimidine-2,4-diamine
CID 106296095
2-N-ethyl-4-N-(2,2,3,3-tetrafluoropropyl)thieno[2,3-d]pyrimidine-2,4-diamine
CID 106296189
5-bromo-4-N-[2-(3,5-difluorophenyl)ethyl]-2-N-ethylpyrimidine-2,4-diamine
CID 80803729
5-bromo-2-N-ethyl-4-N-(2,4,4-trimethylpentan-2-yl)pyrimidine-2,4-diamine
CID 80811705
2-[[5-bromo-2-(ethylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)propane-1,3-diol
CID 114009560
2-[[5-bromo-2-(ethylamino)pyrimidin-4-yl]amino]propan-1-ol
CID 80779857
5-bromo-2-N-ethyl-4-N-(4-methylpentan-2-yl)pyrimidine-2,4-diamine
CID 80782949
5-bromo-2-N-ethyl-4-N-[(4-ethylphenyl)methyl]pyrimidine-2,4-diamine
CID 106901022
5-bromo-4-N-(2-cyclopentylethyl)-2-N-ethylpyrimidine-2,4-diamine
CID 80790917
5-bromo-4-N-[(4-bromothiophen-2-yl)methyl]-2-N-ethylpyrimidine-2,4-diamine
CID 80836657
5-bromo-4-N-[4-(difluoromethoxy)phenyl]-2-N-ethylpyrimidine-2,4-diamine
CID 80728752

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-N-ethyl-4-N-(2,2,3,3-tetrafluoropropyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-2-N-ethyl-4-N-(2,2,3,3-tetrafluoropropyl)pyrimidine-2,4-diamine (CID 114169916) is 5-bromo-2-N-ethyl-4-N-(2,2,3,3-tetrafluoropropyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-2-N-ethyl-4-N-(2,2,3,3-tetrafluoropropyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-2-N-ethyl-4-N-(2,2,3,3-tetrafluoropropyl)pyrimidine-2,4-diamine is CCNc1ncc(Br)c(NCC(F)(F)C(F)F)n1.
What is the InChIKey of 5-bromo-2-N-ethyl-4-N-(2,2,3,3-tetrafluoropropyl)pyrimidine-2,4-diamine?
The InChIKey is MLELPDWJJKRKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrF4N4/c1-2-15-8-16-3-5(10)6(18-8)17-4-9(13,14)7(11)12/h3,7H,2,4H2,1H3,(H2,15,16,17,18).
What are the key properties of 5-bromo-2-N-ethyl-4-N-(2,2,3,3-tetrafluoropropyl)pyrimidine-2,4-diamine?
5-bromo-2-N-ethyl-4-N-(2,2,3,3-tetrafluoropropyl)pyrimidine-2,4-diamine has a molecular weight of 331.11 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-N-ethyl-4-N-(2,2,3,3-tetrafluoropropyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 114169916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).