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

C9H14N4O3 — CID 136958655

IUPAC3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)c1nc[nH]c(=O)c1N)C(=O)O
InChIInChI=1S/C9H14N4O3/c1-5(9(15)16)3-13(2)7-6(10)8(14)12-4-11-7/h4-5H,3,10H2,1-2H3,(H,15,16)(H,11,12,14)
InChIKeyOFXXZQHUEACORN-UHFFFAOYSA-N
MW226.24 g/mol
LogP-0.49
Rot. Bonds4

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

3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]-2-methylpropanoic acid (PubChem CID 136958655) has the molecular formula C9H14N4O3 and a molecular weight of 226.24 g/mol. Its IUPAC name is 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]-2-methylpropanoic acid
PubChem CID136958655
Molecular FormulaC9H14N4O3
Molecular Weight226.24 g/mol
Exact Mass226.11
IUPAC Name3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)c1nc[nH]c(=O)c1N)C(=O)O
InChIInChI=1S/C9H14N4O3/c1-5(9(15)16)3-13(2)7-6(10)8(14)12-4-11-7/h4-5H,3,10H2,1-2H3,(H,15,16)(H,11,12,14)
InChIKeyOFXXZQHUEACORN-UHFFFAOYSA-N
XLogP-0.49
TPSA112.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 5-0.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-(6-oxo-7,8-dihydro-1H-purin-9-yl)propanoic acid
CID 136210025
3-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)propanoic acid
CID 136376235
(3S,4S)-1-(5-amino-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylic acid
CID 136689836
3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid
CID 136958369
4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]butanoic acid
CID 136958395
3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
CID 136958402
3-[4-(5-amino-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid
CID 136958456
3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-cyclopropylamino]propanoic acid
CID 136958490
3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-propan-2-ylamino]propanoic acid
CID 136958507
3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]propanoic acid
CID 136958554
2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-propylamino]acetic acid
CID 136958568
3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-ethylamino]propanoic acid
CID 136958574

Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]-2-methylpropanoic acid (CID 136958655) is 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]-2-methylpropanoic acid is CC(CN(C)c1nc[nH]c(=O)c1N)C(=O)O.
What is the InChIKey of 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]-2-methylpropanoic acid?
The InChIKey is OFXXZQHUEACORN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3/c1-5(9(15)16)3-13(2)7-6(10)8(14)12-4-11-7/h4-5H,3,10H2,1-2H3,(H,15,16)(H,11,12,14).
What are the key properties of 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]-2-methylpropanoic acid?
3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]-2-methylpropanoic acid has a molecular weight of 226.24 g/mol, XLogP of -0.49, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 136958655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).