2-[(5-fluoro-2-oxo-1H-pyrimidin-6-yl)amino]-3-methylbutanoic acid

C9H12FN3O3 — CID 66485419

IUPAC2-[(5-fluoro-2-oxo-1H-pyrimidin-6-yl)amino]-3-methylbutanoic acid
SMILESCC(C)C(Nc1[nH]c(=O)ncc1F)C(=O)O
InChIInChI=1S/C9H12FN3O3/c1-4(2)6(8(14)15)12-7-5(10)3-11-9(16)13-7/h3-4,6H,1-2H3,(H,14,15)(H2,11,12,13,16)
InChIKeyYZCLRXRJMNRFBU-UHFFFAOYSA-N
MW229.21 g/mol
LogP0.43
Rot. Bonds4

About 2-[(5-fluoro-2-oxo-1H-pyrimidin-6-yl)amino]-3-methylbutanoic acid

2-[(5-fluoro-2-oxo-1H-pyrimidin-6-yl)amino]-3-methylbutanoic acid (PubChem CID 66485419) has the molecular formula C9H12FN3O3 and a molecular weight of 229.21 g/mol. Its IUPAC name is 2-[(5-fluoro-2-oxo-1H-pyrimidin-6-yl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(5-fluoro-2-oxo-1H-pyrimidin-6-yl)amino]-3-methylbutanoic acid
PubChem CID66485419
Molecular FormulaC9H12FN3O3
Molecular Weight229.21 g/mol
Exact Mass229.09
IUPAC Name2-[(5-fluoro-2-oxo-1H-pyrimidin-6-yl)amino]-3-methylbutanoic acid
SMILESCC(C)C(Nc1[nH]c(=O)ncc1F)C(=O)O
InChIInChI=1S/C9H12FN3O3/c1-4(2)6(8(14)15)12-7-5(10)3-11-9(16)13-7/h3-4,6H,1-2H3,(H,14,15)(H2,11,12,13,16)
InChIKeyYZCLRXRJMNRFBU-UHFFFAOYSA-N
XLogP0.43
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.21
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluoro-2-oxo-1H-pyrimidin-6-yl)amino]-3-methylbutanoic acid?
The IUPAC name of 2-[(5-fluoro-2-oxo-1H-pyrimidin-6-yl)amino]-3-methylbutanoic acid (CID 66485419) is 2-[(5-fluoro-2-oxo-1H-pyrimidin-6-yl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(5-fluoro-2-oxo-1H-pyrimidin-6-yl)amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(5-fluoro-2-oxo-1H-pyrimidin-6-yl)amino]-3-methylbutanoic acid is CC(C)C(Nc1[nH]c(=O)ncc1F)C(=O)O.
What is the InChIKey of 2-[(5-fluoro-2-oxo-1H-pyrimidin-6-yl)amino]-3-methylbutanoic acid?
The InChIKey is YZCLRXRJMNRFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FN3O3/c1-4(2)6(8(14)15)12-7-5(10)3-11-9(16)13-7/h3-4,6H,1-2H3,(H,14,15)(H2,11,12,13,16).
What are the key properties of 2-[(5-fluoro-2-oxo-1H-pyrimidin-6-yl)amino]-3-methylbutanoic acid?
2-[(5-fluoro-2-oxo-1H-pyrimidin-6-yl)amino]-3-methylbutanoic acid has a molecular weight of 229.21 g/mol, XLogP of 0.43, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-fluoro-2-oxo-1H-pyrimidin-6-yl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 66485419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).