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

C12H17BrF2N4O2 — CID 170124299

IUPAC(2S)-2-[(5-bromopyrimidin-4-yl)amino]-4-[3,3-difluoropropyl(methyl)amino]butanoic acid
SMILESCN(CCC(F)F)CC[C@H](Nc1ncncc1Br)C(=O)O
InChIInChI=1S/C12H17BrF2N4O2/c1-19(5-3-10(14)15)4-2-9(12(20)21)18-11-8(13)6-16-7-17-11/h6-7,9-10H,2-5H2,1H3,(H,20,21)(H,16,17,18)/t9-/m0/s1
InChIKeyLUSAOAFQFIUSPL-VIFPVBQESA-N
MW367.19 g/mol
LogP2.08
Rot. Bonds9

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

(2S)-2-[(5-bromopyrimidin-4-yl)amino]-4-[3,3-difluoropropyl(methyl)amino]butanoic acid (PubChem CID 170124299) has the molecular formula C12H17BrF2N4O2 and a molecular weight of 367.19 g/mol. Its IUPAC name is (2S)-2-[(5-bromopyrimidin-4-yl)amino]-4-[3,3-difluoropropyl(methyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-bromopyrimidin-4-yl)amino]-4-[3,3-difluoropropyl(methyl)amino]butanoic acid
PubChem CID170124299
Molecular FormulaC12H17BrF2N4O2
Molecular Weight367.19 g/mol
Exact Mass366.05
IUPAC Name(2S)-2-[(5-bromopyrimidin-4-yl)amino]-4-[3,3-difluoropropyl(methyl)amino]butanoic acid
SMILESCN(CCC(F)F)CC[C@H](Nc1ncncc1Br)C(=O)O
InChIInChI=1S/C12H17BrF2N4O2/c1-19(5-3-10(14)15)4-2-9(12(20)21)18-11-8(13)6-16-7-17-11/h6-7,9-10H,2-5H2,1H3,(H,20,21)(H,16,17,18)/t9-/m0/s1
InChIKeyLUSAOAFQFIUSPL-VIFPVBQESA-N
XLogP2.08
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.19
LogP ≤ 52.08
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-[3,3-difluoropropyl(methyl)amino]butanoic acid?
The IUPAC name of (2S)-2-[(5-bromopyrimidin-4-yl)amino]-4-[3,3-difluoropropyl(methyl)amino]butanoic acid (CID 170124299) is (2S)-2-[(5-bromopyrimidin-4-yl)amino]-4-[3,3-difluoropropyl(methyl)amino]butanoic acid.
What is the SMILES notation for (2S)-2-[(5-bromopyrimidin-4-yl)amino]-4-[3,3-difluoropropyl(methyl)amino]butanoic acid?
The canonical SMILES for (2S)-2-[(5-bromopyrimidin-4-yl)amino]-4-[3,3-difluoropropyl(methyl)amino]butanoic acid is CN(CCC(F)F)CC[C@H](Nc1ncncc1Br)C(=O)O.
What is the InChIKey of (2S)-2-[(5-bromopyrimidin-4-yl)amino]-4-[3,3-difluoropropyl(methyl)amino]butanoic acid?
The InChIKey is LUSAOAFQFIUSPL-VIFPVBQESA-N. The full InChI is InChI=1S/C12H17BrF2N4O2/c1-19(5-3-10(14)15)4-2-9(12(20)21)18-11-8(13)6-16-7-17-11/h6-7,9-10H,2-5H2,1H3,(H,20,21)(H,16,17,18)/t9-/m0/s1.
What are the key properties of (2S)-2-[(5-bromopyrimidin-4-yl)amino]-4-[3,3-difluoropropyl(methyl)amino]butanoic acid?
(2S)-2-[(5-bromopyrimidin-4-yl)amino]-4-[3,3-difluoropropyl(methyl)amino]butanoic acid has a molecular weight of 367.19 g/mol, XLogP of 2.08, 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-[3,3-difluoropropyl(methyl)amino]butanoic acid is sourced from PubChem (CID 170124299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).