(2S)-2-[(5-bromopyrimidin-4-yl)amino]-4-[3-fluoropropyl(methyl)amino]butanoic acid

C12H18BrFN4O2 — CID 170124332

IUPAC(2S)-2-[(5-bromopyrimidin-4-yl)amino]-4-[3-fluoropropyl(methyl)amino]butanoic acid
SMILESCN(CCCF)CC[C@H](Nc1ncncc1Br)C(=O)O
InChIInChI=1S/C12H18BrFN4O2/c1-18(5-2-4-14)6-3-10(12(19)20)17-11-9(13)7-15-8-16-11/h7-8,10H,2-6H2,1H3,(H,19,20)(H,15,16,17)/t10-/m0/s1
InChIKeySRVAGQOFANXIMR-JTQLQIEISA-N
MW349.20 g/mol
LogP1.79
Rot. Bonds9

About (2S)-2-[(5-bromopyrimidin-4-yl)amino]-4-[3-fluoropropyl(methyl)amino]butanoic acid

(2S)-2-[(5-bromopyrimidin-4-yl)amino]-4-[3-fluoropropyl(methyl)amino]butanoic acid (PubChem CID 170124332) has the molecular formula C12H18BrFN4O2 and a molecular weight of 349.20 g/mol. Its IUPAC name is (2S)-2-[(5-bromopyrimidin-4-yl)amino]-4-[3-fluoropropyl(methyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-bromopyrimidin-4-yl)amino]-4-[3-fluoropropyl(methyl)amino]butanoic acid
PubChem CID170124332
Molecular FormulaC12H18BrFN4O2
Molecular Weight349.20 g/mol
Exact Mass348.06
IUPAC Name(2S)-2-[(5-bromopyrimidin-4-yl)amino]-4-[3-fluoropropyl(methyl)amino]butanoic acid
SMILESCN(CCCF)CC[C@H](Nc1ncncc1Br)C(=O)O
InChIInChI=1S/C12H18BrFN4O2/c1-18(5-2-4-14)6-3-10(12(19)20)17-11-9(13)7-15-8-16-11/h7-8,10H,2-6H2,1H3,(H,19,20)(H,15,16,17)/t10-/m0/s1
InChIKeySRVAGQOFANXIMR-JTQLQIEISA-N
XLogP1.79
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.20
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-bromopyrimidin-4-yl)amino]-4-[3-fluoropropyl(methyl)amino]butanoic acid?
The IUPAC name of (2S)-2-[(5-bromopyrimidin-4-yl)amino]-4-[3-fluoropropyl(methyl)amino]butanoic acid (CID 170124332) is (2S)-2-[(5-bromopyrimidin-4-yl)amino]-4-[3-fluoropropyl(methyl)amino]butanoic acid.
What is the SMILES notation for (2S)-2-[(5-bromopyrimidin-4-yl)amino]-4-[3-fluoropropyl(methyl)amino]butanoic acid?
The canonical SMILES for (2S)-2-[(5-bromopyrimidin-4-yl)amino]-4-[3-fluoropropyl(methyl)amino]butanoic acid is CN(CCCF)CC[C@H](Nc1ncncc1Br)C(=O)O.
What is the InChIKey of (2S)-2-[(5-bromopyrimidin-4-yl)amino]-4-[3-fluoropropyl(methyl)amino]butanoic acid?
The InChIKey is SRVAGQOFANXIMR-JTQLQIEISA-N. The full InChI is InChI=1S/C12H18BrFN4O2/c1-18(5-2-4-14)6-3-10(12(19)20)17-11-9(13)7-15-8-16-11/h7-8,10H,2-6H2,1H3,(H,19,20)(H,15,16,17)/t10-/m0/s1.
What are the key properties of (2S)-2-[(5-bromopyrimidin-4-yl)amino]-4-[3-fluoropropyl(methyl)amino]butanoic acid?
(2S)-2-[(5-bromopyrimidin-4-yl)amino]-4-[3-fluoropropyl(methyl)amino]butanoic acid has a molecular weight of 349.20 g/mol, XLogP of 1.79, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-bromopyrimidin-4-yl)amino]-4-[3-fluoropropyl(methyl)amino]butanoic acid is sourced from PubChem (CID 170124332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).