N-[(2-bromo-5-fluorophenyl)methyl]-4,6-dimethoxypyrimidin-2-amine

C13H13BrFN3O2 — CID 115354999

IUPACN-[(2-bromo-5-fluorophenyl)methyl]-4,6-dimethoxypyrimidin-2-amine
SMILESCOc1cc(OC)nc(NCc2cc(F)ccc2Br)n1
InChIInChI=1S/C13H13BrFN3O2/c1-19-11-6-12(20-2)18-13(17-11)16-7-8-5-9(15)3-4-10(8)14/h3-6H,7H2,1-2H3,(H,16,17,18)
InChIKeyJVSSJAKUVYTWKQ-UHFFFAOYSA-N
MW342.17 g/mol
LogP3.01
Rot. Bonds5

About N-[(2-bromo-5-fluorophenyl)methyl]-4,6-dimethoxypyrimidin-2-amine

N-[(2-bromo-5-fluorophenyl)methyl]-4,6-dimethoxypyrimidin-2-amine (PubChem CID 115354999) has the molecular formula C13H13BrFN3O2 and a molecular weight of 342.17 g/mol. Its IUPAC name is N-[(2-bromo-5-fluorophenyl)methyl]-4,6-dimethoxypyrimidin-2-amine.

Molecular Properties

Compound NameN-[(2-bromo-5-fluorophenyl)methyl]-4,6-dimethoxypyrimidin-2-amine
PubChem CID115354999
Molecular FormulaC13H13BrFN3O2
Molecular Weight342.17 g/mol
Exact Mass341.02
IUPAC NameN-[(2-bromo-5-fluorophenyl)methyl]-4,6-dimethoxypyrimidin-2-amine
SMILESCOc1cc(OC)nc(NCc2cc(F)ccc2Br)n1
InChIInChI=1S/C13H13BrFN3O2/c1-19-11-6-12(20-2)18-13(17-11)16-7-8-5-9(15)3-4-10(8)14/h3-6H,7H2,1-2H3,(H,16,17,18)
InChIKeyJVSSJAKUVYTWKQ-UHFFFAOYSA-N
XLogP3.01
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.17
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2-bromophenyl)methyl]-4-methoxy-6-methylpyrimidin-2-amine
CID 112691839
N-[(2-bromo-5-fluorophenyl)methyl]-3-fluoro-4-methoxyaniline
CID 43380826
6-bromo-N-[(2-bromo-5-fluorophenyl)methyl]-2-methylpyrimidin-4-amine
CID 106193594
N-[(2-bromo-5-fluorophenyl)methyl]-6-methoxy-5-methylpyrimidin-4-amine
CID 66325616
N-[(2-bromo-5-fluorophenyl)methyl]-5-fluoro-2-methylaniline
CID 28532250
1-(2-bromo-5-fluorophenyl)-N-methylmethanamine;hydrochloride
CID 86811714
N-[(2-bromo-5-fluorophenyl)methyl]-4-ethyl-1,3-thiazol-2-amine
CID 55154443
N-[(2-bromo-5-fluorophenyl)methyl]-2-(6-methoxy-3-nitro-2-pyridinyl)-2-methylpropan-1-amine
CID 170437809
2-bromo-5-fluoro-N-[(6-methoxy-2-pyridinyl)methyl]aniline
CID 107633456
1-(2-bromo-5-fluorophenyl)-N-[(3,5-dibromo-2-methoxyphenyl)methyl]methanamine
CID 63452417
3-[(2-bromo-5-fluorophenyl)methylamino]-4-methoxybenzamide
CID 103866343
N-[(2-bromo-5-fluorophenyl)methyl]-6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-amine
CID 106193591

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-fluorophenyl)methyl]-4,6-dimethoxypyrimidin-2-amine?
The IUPAC name of N-[(2-bromo-5-fluorophenyl)methyl]-4,6-dimethoxypyrimidin-2-amine (CID 115354999) is N-[(2-bromo-5-fluorophenyl)methyl]-4,6-dimethoxypyrimidin-2-amine.
What is the SMILES notation for N-[(2-bromo-5-fluorophenyl)methyl]-4,6-dimethoxypyrimidin-2-amine?
The canonical SMILES for N-[(2-bromo-5-fluorophenyl)methyl]-4,6-dimethoxypyrimidin-2-amine is COc1cc(OC)nc(NCc2cc(F)ccc2Br)n1.
What is the InChIKey of N-[(2-bromo-5-fluorophenyl)methyl]-4,6-dimethoxypyrimidin-2-amine?
The InChIKey is JVSSJAKUVYTWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFN3O2/c1-19-11-6-12(20-2)18-13(17-11)16-7-8-5-9(15)3-4-10(8)14/h3-6H,7H2,1-2H3,(H,16,17,18).
What are the key properties of N-[(2-bromo-5-fluorophenyl)methyl]-4,6-dimethoxypyrimidin-2-amine?
N-[(2-bromo-5-fluorophenyl)methyl]-4,6-dimethoxypyrimidin-2-amine has a molecular weight of 342.17 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-fluorophenyl)methyl]-4,6-dimethoxypyrimidin-2-amine is sourced from PubChem (CID 115354999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).