5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-6-methyl-N-propylpyrimidin-4-amine

C12H18BrF2N3O — CID 103150375

IUPAC5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-6-methyl-N-propylpyrimidin-4-amine
SMILESCCCNc1nc(CCOCC(F)F)nc(C)c1Br
InChIInChI=1S/C12H18BrF2N3O/c1-3-5-16-12-11(13)8(2)17-10(18-12)4-6-19-7-9(14)15/h9H,3-7H2,1-2H3,(H,16,17,18)
InChIKeyHJCXOLJNCPCZEN-UHFFFAOYSA-N
MW338.20 g/mol
LogP3.19
Rot. Bonds8

About 5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-6-methyl-N-propylpyrimidin-4-amine

5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-6-methyl-N-propylpyrimidin-4-amine (PubChem CID 103150375) has the molecular formula C12H18BrF2N3O and a molecular weight of 338.20 g/mol. Its IUPAC name is 5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-6-methyl-N-propylpyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-6-methyl-N-propylpyrimidin-4-amine
PubChem CID103150375
Molecular FormulaC12H18BrF2N3O
Molecular Weight338.20 g/mol
Exact Mass337.06
IUPAC Name5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-6-methyl-N-propylpyrimidin-4-amine
SMILESCCCNc1nc(CCOCC(F)F)nc(C)c1Br
InChIInChI=1S/C12H18BrF2N3O/c1-3-5-16-12-11(13)8(2)17-10(18-12)4-6-19-7-9(14)15/h9H,3-7H2,1-2H3,(H,16,17,18)
InChIKeyHJCXOLJNCPCZEN-UHFFFAOYSA-N
XLogP3.19
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.20
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2,2-difluoroethoxy)ethyl]-5-ethyl-6-methyl-N-propylpyrimidin-4-amine
CID 103150293
2-[2-(2,2-difluoroethoxy)ethyl]-6-methyl-5-propan-2-yl-N-propylpyrimidin-4-amine
CID 103150345
5-bromo-6-cyclopropyl-2-[2-(2,2-difluoroethoxy)ethyl]-N-propylpyrimidin-4-amine
CID 103150464
5-bromo-6-methyl-N,2-dipropylpyrimidin-4-amine
CID 66307676
2-[2-(2,2-difluoroethoxy)ethyl]-N-ethyl-5,6-dimethylpyrimidin-4-amine
CID 103150327
N-[[2-[2-(2,2-difluoroethoxy)ethyl]-4,6-dimethylpyrimidin-5-yl]methyl]propan-1-amine
CID 103150814
2-[2-(2,2-difluoroethoxy)ethyl]-N-propyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 103150283
2-[2-(2,2-difluoroethoxy)ethyl]-N,5-diethyl-6-methylpyrimidin-4-amine
CID 103150291
5-bromo-6-tert-butyl-2-(2-ethoxyethyl)-N-propylpyrimidin-4-amine
CID 106815296
5-bromo-2-(methoxymethyl)-6-methyl-N-propylpyrimidin-4-amine
CID 66306879
[2-[2-(2,2-difluoroethoxy)ethyl]-5,6-dimethylpyrimidin-4-yl]hydrazine
CID 103150529
5-bromo-2-(2-methoxypropyl)-6-methyl-N-propylpyrimidin-4-amine
CID 113391676

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-6-methyl-N-propylpyrimidin-4-amine?
The IUPAC name of 5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-6-methyl-N-propylpyrimidin-4-amine (CID 103150375) is 5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-6-methyl-N-propylpyrimidin-4-amine.
What is the SMILES notation for 5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-6-methyl-N-propylpyrimidin-4-amine?
The canonical SMILES for 5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-6-methyl-N-propylpyrimidin-4-amine is CCCNc1nc(CCOCC(F)F)nc(C)c1Br.
What is the InChIKey of 5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-6-methyl-N-propylpyrimidin-4-amine?
The InChIKey is HJCXOLJNCPCZEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrF2N3O/c1-3-5-16-12-11(13)8(2)17-10(18-12)4-6-19-7-9(14)15/h9H,3-7H2,1-2H3,(H,16,17,18).
What are the key properties of 5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-6-methyl-N-propylpyrimidin-4-amine?
5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-6-methyl-N-propylpyrimidin-4-amine has a molecular weight of 338.20 g/mol, XLogP of 3.19, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-6-methyl-N-propylpyrimidin-4-amine is sourced from PubChem (CID 103150375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).