2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoic acid

C9H14N4O3 — CID 136958669

IUPAC2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoic acid
SMILESCC(C)C(Nc1nc[nH]c(=O)c1N)C(=O)O
InChIInChI=1S/C9H14N4O3/c1-4(2)6(9(15)16)13-7-5(10)8(14)12-3-11-7/h3-4,6H,10H2,1-2H3,(H,15,16)(H2,11,12,13,14)
InChIKeyDZUSCENYOIMKKV-UHFFFAOYSA-N
MW226.24 g/mol
LogP-0.13
Rot. Bonds4

About 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoic acid

2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoic acid (PubChem CID 136958669) has the molecular formula C9H14N4O3 and a molecular weight of 226.24 g/mol. Its IUPAC name is 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoic acid
PubChem CID136958669
Molecular FormulaC9H14N4O3
Molecular Weight226.24 g/mol
Exact Mass226.11
IUPAC Name2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoic acid
SMILESCC(C)C(Nc1nc[nH]c(=O)c1N)C(=O)O
InChIInChI=1S/C9H14N4O3/c1-4(2)6(9(15)16)13-7-5(10)8(14)12-3-11-7/h3-4,6H,10H2,1-2H3,(H,15,16)(H2,11,12,13,14)
InChIKeyDZUSCENYOIMKKV-UHFFFAOYSA-N
XLogP-0.13
TPSA121.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 5-0.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoic acid?
The IUPAC name of 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoic acid (CID 136958669) is 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoic acid is CC(C)C(Nc1nc[nH]c(=O)c1N)C(=O)O.
What is the InChIKey of 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoic acid?
The InChIKey is DZUSCENYOIMKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3/c1-4(2)6(9(15)16)13-7-5(10)8(14)12-3-11-7/h3-4,6H,10H2,1-2H3,(H,15,16)(H2,11,12,13,14).
What are the key properties of 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoic acid?
2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoic acid has a molecular weight of 226.24 g/mol, XLogP of -0.13, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 136958669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).