1-N-[5-(5-bromo-2-fluorophenyl)pyrimidin-2-yl]butane-1,3-diamine

C14H16BrFN4 — CID 116974554

IUPAC1-N-[5-(5-bromo-2-fluorophenyl)pyrimidin-2-yl]butane-1,3-diamine
SMILESCC(N)CCNc1ncc(-c2cc(Br)ccc2F)cn1
InChIInChI=1S/C14H16BrFN4/c1-9(17)4-5-18-14-19-7-10(8-20-14)12-6-11(15)2-3-13(12)16/h2-3,6-9H,4-5,17H2,1H3,(H,18,19,20)
InChIKeyQAOYHDVRIWZAAD-UHFFFAOYSA-N
MW339.21 g/mol
LogP3.19
Rot. Bonds5

About 1-N-[5-(5-bromo-2-fluorophenyl)pyrimidin-2-yl]butane-1,3-diamine

1-N-[5-(5-bromo-2-fluorophenyl)pyrimidin-2-yl]butane-1,3-diamine (PubChem CID 116974554) has the molecular formula C14H16BrFN4 and a molecular weight of 339.21 g/mol. Its IUPAC name is 1-N-[5-(5-bromo-2-fluorophenyl)pyrimidin-2-yl]butane-1,3-diamine.

Molecular Properties

Compound Name1-N-[5-(5-bromo-2-fluorophenyl)pyrimidin-2-yl]butane-1,3-diamine
PubChem CID116974554
Molecular FormulaC14H16BrFN4
Molecular Weight339.21 g/mol
Exact Mass338.05
IUPAC Name1-N-[5-(5-bromo-2-fluorophenyl)pyrimidin-2-yl]butane-1,3-diamine
SMILESCC(N)CCNc1ncc(-c2cc(Br)ccc2F)cn1
InChIInChI=1S/C14H16BrFN4/c1-9(17)4-5-18-14-19-7-10(8-20-14)12-6-11(15)2-3-13(12)16/h2-3,6-9H,4-5,17H2,1H3,(H,18,19,20)
InChIKeyQAOYHDVRIWZAAD-UHFFFAOYSA-N
XLogP3.19
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.21
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-N-[5-(5-bromo-2-fluorophenyl)pyrimidin-2-yl]butane-1,3-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-N-[5-(5-bromo-2-fluorophenyl)pyrimidin-2-yl]propane-1,2-diamine
CID 116974314
2-[[5-(5-bromo-2-fluorophenyl)pyrimidin-2-yl]amino]acetonitrile
CID 116975651
5-(5-bromo-2-fluorophenyl)-N-methylpyrimidin-2-amine
CID 116977034
2-N-[5-(5-bromo-2-fluorophenyl)pyrimidin-2-yl]-2-methylpropane-1,2-diamine
CID 116974351
N'-[5-(5-chloro-2-fluorophenyl)pyrimidin-2-yl]ethane-1,2-diamine
CID 116974151
1-N-[5-(5-methylfuran-2-yl)pyrimidin-2-yl]butane-1,3-diamine
CID 116974564
1-N-(5-ethylpyrimidin-2-yl)butane-1,3-diamine
CID 116974540
1-N-[5-(3-methylthiophen-2-yl)pyrimidin-2-yl]butane-1,3-diamine
CID 116974573
5-(5-bromo-2-methylphenyl)-N-propan-2-ylpyrimidin-2-amine
CID 116977236
4-[4-(5-bromo-2-fluorophenyl)-1,3-thiazol-2-yl]butan-2-amine
CID 116965145
5-(5-bromo-2-fluorophenyl)-N-propyl-1,3-thiazol-2-amine
CID 116812191
(2S)-4-[(5-bromopyrimidin-2-yl)amino]butan-2-ol
CID 131107121

Frequently Asked Questions

What is the IUPAC name of 1-N-[5-(5-bromo-2-fluorophenyl)pyrimidin-2-yl]butane-1,3-diamine?
The IUPAC name of 1-N-[5-(5-bromo-2-fluorophenyl)pyrimidin-2-yl]butane-1,3-diamine (CID 116974554) is 1-N-[5-(5-bromo-2-fluorophenyl)pyrimidin-2-yl]butane-1,3-diamine.
What is the SMILES notation for 1-N-[5-(5-bromo-2-fluorophenyl)pyrimidin-2-yl]butane-1,3-diamine?
The canonical SMILES for 1-N-[5-(5-bromo-2-fluorophenyl)pyrimidin-2-yl]butane-1,3-diamine is CC(N)CCNc1ncc(-c2cc(Br)ccc2F)cn1.
What is the InChIKey of 1-N-[5-(5-bromo-2-fluorophenyl)pyrimidin-2-yl]butane-1,3-diamine?
The InChIKey is QAOYHDVRIWZAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFN4/c1-9(17)4-5-18-14-19-7-10(8-20-14)12-6-11(15)2-3-13(12)16/h2-3,6-9H,4-5,17H2,1H3,(H,18,19,20).
What are the key properties of 1-N-[5-(5-bromo-2-fluorophenyl)pyrimidin-2-yl]butane-1,3-diamine?
1-N-[5-(5-bromo-2-fluorophenyl)pyrimidin-2-yl]butane-1,3-diamine has a molecular weight of 339.21 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[5-(5-bromo-2-fluorophenyl)pyrimidin-2-yl]butane-1,3-diamine is sourced from PubChem (CID 116974554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).