(3R)-3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-4,4-dimethylpentanoic acid

C12H18FN3O2 — CID 134316786

IUPAC(3R)-3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-4,4-dimethylpentanoic acid
SMILESCc1ncc(F)c(N[C@H](CC(=O)O)C(C)(C)C)n1
InChIInChI=1S/C12H18FN3O2/c1-7-14-6-8(13)11(15-7)16-9(5-10(17)18)12(2,3)4/h6,9H,5H2,1-4H3,(H,17,18)(H,14,15,16)/t9-/m1/s1
InChIKeyFMKAMVYGCDPCJJ-SECBINFHSA-N
MW255.29 g/mol
LogP2.23
Rot. Bonds4

About (3R)-3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-4,4-dimethylpentanoic acid

(3R)-3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-4,4-dimethylpentanoic acid (PubChem CID 134316786) has the molecular formula C12H18FN3O2 and a molecular weight of 255.29 g/mol. Its IUPAC name is (3R)-3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-4,4-dimethylpentanoic acid.

Molecular Properties

Compound Name(3R)-3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-4,4-dimethylpentanoic acid
PubChem CID134316786
Molecular FormulaC12H18FN3O2
Molecular Weight255.29 g/mol
Exact Mass255.14
IUPAC Name(3R)-3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-4,4-dimethylpentanoic acid
SMILESCc1ncc(F)c(N[C@H](CC(=O)O)C(C)(C)C)n1
InChIInChI=1S/C12H18FN3O2/c1-7-14-6-8(13)11(15-7)16-9(5-10(17)18)12(2,3)4/h6,9H,5H2,1-4H3,(H,17,18)(H,14,15,16)/t9-/m1/s1
InChIKeyFMKAMVYGCDPCJJ-SECBINFHSA-N
XLogP2.23
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-4,4-dimethylpentanoic acid?
The IUPAC name of (3R)-3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-4,4-dimethylpentanoic acid (CID 134316786) is (3R)-3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-4,4-dimethylpentanoic acid.
What is the SMILES notation for (3R)-3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-4,4-dimethylpentanoic acid?
The canonical SMILES for (3R)-3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-4,4-dimethylpentanoic acid is Cc1ncc(F)c(N[C@H](CC(=O)O)C(C)(C)C)n1.
What is the InChIKey of (3R)-3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-4,4-dimethylpentanoic acid?
The InChIKey is FMKAMVYGCDPCJJ-SECBINFHSA-N. The full InChI is InChI=1S/C12H18FN3O2/c1-7-14-6-8(13)11(15-7)16-9(5-10(17)18)12(2,3)4/h6,9H,5H2,1-4H3,(H,17,18)(H,14,15,16)/t9-/m1/s1.
What are the key properties of (3R)-3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-4,4-dimethylpentanoic acid?
(3R)-3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-4,4-dimethylpentanoic acid has a molecular weight of 255.29 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-4,4-dimethylpentanoic acid is sourced from PubChem (CID 134316786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).