1-[5-(2-bromo-4-fluorophenoxy)-2-propan-2-ylpyrimidin-4-yl]-N-methylmethanamine

C15H17BrFN3O — CID 62297784

IUPAC1-[5-(2-bromo-4-fluorophenoxy)-2-propan-2-ylpyrimidin-4-yl]-N-methylmethanamine
SMILESCNCc1nc(C(C)C)ncc1Oc1ccc(F)cc1Br
InChIInChI=1S/C15H17BrFN3O/c1-9(2)15-19-8-14(12(20-15)7-18-3)21-13-5-4-10(17)6-11(13)16/h4-6,8-9,18H,7H2,1-3H3
InChIKeySJYGOHRENQEDPE-UHFFFAOYSA-N
MW354.22 g/mol
LogP4.01
Rot. Bonds5

About 1-[5-(2-bromo-4-fluorophenoxy)-2-propan-2-ylpyrimidin-4-yl]-N-methylmethanamine

1-[5-(2-bromo-4-fluorophenoxy)-2-propan-2-ylpyrimidin-4-yl]-N-methylmethanamine (PubChem CID 62297784) has the molecular formula C15H17BrFN3O and a molecular weight of 354.22 g/mol. Its IUPAC name is 1-[5-(2-bromo-4-fluorophenoxy)-2-propan-2-ylpyrimidin-4-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[5-(2-bromo-4-fluorophenoxy)-2-propan-2-ylpyrimidin-4-yl]-N-methylmethanamine
PubChem CID62297784
Molecular FormulaC15H17BrFN3O
Molecular Weight354.22 g/mol
Exact Mass353.05
IUPAC Name1-[5-(2-bromo-4-fluorophenoxy)-2-propan-2-ylpyrimidin-4-yl]-N-methylmethanamine
SMILESCNCc1nc(C(C)C)ncc1Oc1ccc(F)cc1Br
InChIInChI=1S/C15H17BrFN3O/c1-9(2)15-19-8-14(12(20-15)7-18-3)21-13-5-4-10(17)6-11(13)16/h4-6,8-9,18H,7H2,1-3H3
InChIKeySJYGOHRENQEDPE-UHFFFAOYSA-N
XLogP4.01
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.22
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-(2,5-difluorophenoxy)-2-propan-2-ylpyrimidin-4-yl]-N-methylmethanamine
CID 63272979
N-methyl-1-[5-(2-methylphenoxy)-2-propan-2-ylpyrimidin-4-yl]methanamine
CID 62297509
[5-(2-chloro-4-fluorophenoxy)-2-propan-2-ylpyrimidin-4-yl]methanamine
CID 62295801
1-[5-(4-chloro-3-fluorophenoxy)-2-propan-2-ylpyrimidin-4-yl]-N-methylmethanamine
CID 82718693
1-[5-(4-chlorophenoxy)-2-propan-2-ylpyrimidin-4-yl]-N-methylmethanamine
CID 62297314
1-[5-(2-bromo-4-fluorophenoxy)pyrazin-2-yl]-N-methylmethanamine
CID 107381689
1-[5-bromo-2-(2-bromo-4-fluorophenoxy)-3-pyridinyl]-N-methylmethanamine
CID 55058401
N-[[2-(2-bromo-4-fluorophenoxy)-4-methylpyrimidin-5-yl]methyl]propan-2-amine
CID 83186680
[5-(4-fluorophenoxy)-2-propan-2-ylpyrimidin-4-yl]methanol
CID 62086538
N-methyl-1-[5-(2-methylpentoxy)-2-propan-2-ylpyrimidin-4-yl]methanamine
CID 103285362
1-[2-(2-bromo-4-fluorophenoxy)-6-fluorophenyl]-N-methylethanamine
CID 43285267
1-[5-(2-cyclopropylethoxy)-2-propan-2-ylpyrimidin-4-yl]-N-methylmethanamine
CID 106205475

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-bromo-4-fluorophenoxy)-2-propan-2-ylpyrimidin-4-yl]-N-methylmethanamine?
The IUPAC name of 1-[5-(2-bromo-4-fluorophenoxy)-2-propan-2-ylpyrimidin-4-yl]-N-methylmethanamine (CID 62297784) is 1-[5-(2-bromo-4-fluorophenoxy)-2-propan-2-ylpyrimidin-4-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[5-(2-bromo-4-fluorophenoxy)-2-propan-2-ylpyrimidin-4-yl]-N-methylmethanamine?
The canonical SMILES for 1-[5-(2-bromo-4-fluorophenoxy)-2-propan-2-ylpyrimidin-4-yl]-N-methylmethanamine is CNCc1nc(C(C)C)ncc1Oc1ccc(F)cc1Br.
What is the InChIKey of 1-[5-(2-bromo-4-fluorophenoxy)-2-propan-2-ylpyrimidin-4-yl]-N-methylmethanamine?
The InChIKey is SJYGOHRENQEDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrFN3O/c1-9(2)15-19-8-14(12(20-15)7-18-3)21-13-5-4-10(17)6-11(13)16/h4-6,8-9,18H,7H2,1-3H3.
What are the key properties of 1-[5-(2-bromo-4-fluorophenoxy)-2-propan-2-ylpyrimidin-4-yl]-N-methylmethanamine?
1-[5-(2-bromo-4-fluorophenoxy)-2-propan-2-ylpyrimidin-4-yl]-N-methylmethanamine has a molecular weight of 354.22 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-bromo-4-fluorophenoxy)-2-propan-2-ylpyrimidin-4-yl]-N-methylmethanamine is sourced from PubChem (CID 62297784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).