N-[[2-(3-bromo-5-fluorophenyl)pyrimidin-4-yl]methyl]propan-1-amine

C14H15BrFN3 — CID 66424301

IUPACN-[[2-(3-bromo-5-fluorophenyl)pyrimidin-4-yl]methyl]propan-1-amine
SMILESCCCNCc1ccnc(-c2cc(F)cc(Br)c2)n1
InChIInChI=1S/C14H15BrFN3/c1-2-4-17-9-13-3-5-18-14(19-13)10-6-11(15)8-12(16)7-10/h3,5-8,17H,2,4,9H2,1H3
InChIKeyZRLLKYPGULOTSE-UHFFFAOYSA-N
MW324.20 g/mol
LogP3.54
Rot. Bonds5

About N-[[2-(3-bromo-5-fluorophenyl)pyrimidin-4-yl]methyl]propan-1-amine

N-[[2-(3-bromo-5-fluorophenyl)pyrimidin-4-yl]methyl]propan-1-amine (PubChem CID 66424301) has the molecular formula C14H15BrFN3 and a molecular weight of 324.20 g/mol. Its IUPAC name is N-[[2-(3-bromo-5-fluorophenyl)pyrimidin-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(3-bromo-5-fluorophenyl)pyrimidin-4-yl]methyl]propan-1-amine
PubChem CID66424301
Molecular FormulaC14H15BrFN3
Molecular Weight324.20 g/mol
Exact Mass323.04
IUPAC NameN-[[2-(3-bromo-5-fluorophenyl)pyrimidin-4-yl]methyl]propan-1-amine
SMILESCCCNCc1ccnc(-c2cc(F)cc(Br)c2)n1
InChIInChI=1S/C14H15BrFN3/c1-2-4-17-9-13-3-5-18-14(19-13)10-6-11(15)8-12(16)7-10/h3,5-8,17H,2,4,9H2,1H3
InChIKeyZRLLKYPGULOTSE-UHFFFAOYSA-N
XLogP3.54
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.20
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(3,5-dimethoxyphenyl)pyrimidin-4-yl]methyl]propan-1-amine
CID 103399695
N-[[2-(4-methoxyphenyl)pyrimidin-4-yl]methyl]propan-1-amine
CID 62747200
N-[[6-[(3-bromo-5-fluorophenoxy)methyl]-2-pyridinyl]methyl]propan-1-amine
CID 106908526
N-[(2-quinolin-6-ylpyrimidin-4-yl)methyl]propan-1-amine
CID 63094938
N-[[6-(3-bromo-5-fluorophenoxy)-2-pyridinyl]methyl]propan-1-amine
CID 81326466
N-[[2-(1-methylpyrazol-3-yl)pyrimidin-4-yl]methyl]propan-1-amine
CID 65197789
N-[(2-phenylpyrimidin-4-yl)methyl]butan-1-amine
CID 46785106
N-[[2-(3-bromo-4-methylphenyl)pyrimidin-4-yl]methyl]ethanamine
CID 114015473
N-[[2-(2-bromo-5-fluorophenyl)pyrimidin-4-yl]methyl]ethanamine
CID 107924174
2-(3-bromo-5-fluorophenyl)-5-iodo-N-propylpyrimidin-4-amine
CID 66423303
N-[(2-methylpyrimidin-4-yl)methyl]propan-1-amine
CID 46785088
N-[(3-bromo-5-fluorophenyl)methyl]propan-1-amine
CID 43248382

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-bromo-5-fluorophenyl)pyrimidin-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(3-bromo-5-fluorophenyl)pyrimidin-4-yl]methyl]propan-1-amine (CID 66424301) is N-[[2-(3-bromo-5-fluorophenyl)pyrimidin-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(3-bromo-5-fluorophenyl)pyrimidin-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(3-bromo-5-fluorophenyl)pyrimidin-4-yl]methyl]propan-1-amine is CCCNCc1ccnc(-c2cc(F)cc(Br)c2)n1.
What is the InChIKey of N-[[2-(3-bromo-5-fluorophenyl)pyrimidin-4-yl]methyl]propan-1-amine?
The InChIKey is ZRLLKYPGULOTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrFN3/c1-2-4-17-9-13-3-5-18-14(19-13)10-6-11(15)8-12(16)7-10/h3,5-8,17H,2,4,9H2,1H3.
What are the key properties of N-[[2-(3-bromo-5-fluorophenyl)pyrimidin-4-yl]methyl]propan-1-amine?
N-[[2-(3-bromo-5-fluorophenyl)pyrimidin-4-yl]methyl]propan-1-amine has a molecular weight of 324.20 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-bromo-5-fluorophenyl)pyrimidin-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 66424301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).