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

C9H14N4O3 — CID 136958798

IUPAC2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]-2-methylpropanoic acid
SMILESCN(c1nc[nH]c(=O)c1N)C(C)(C)C(=O)O
InChIInChI=1S/C9H14N4O3/c1-9(2,8(15)16)13(3)6-5(10)7(14)12-4-11-6/h4H,10H2,1-3H3,(H,15,16)(H,11,12,14)
InChIKeyVAHGFRNRGSIXHO-UHFFFAOYSA-N
MW226.24 g/mol
LogP-0.35
Rot. Bonds3

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

2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]-2-methylpropanoic acid (PubChem CID 136958798) 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)-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]-2-methylpropanoic acid
PubChem CID136958798
Molecular FormulaC9H14N4O3
Molecular Weight226.24 g/mol
Exact Mass226.11
IUPAC Name2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]-2-methylpropanoic acid
SMILESCN(c1nc[nH]c(=O)c1N)C(C)(C)C(=O)O
InChIInChI=1S/C9H14N4O3/c1-9(2,8(15)16)13(3)6-5(10)7(14)12-4-11-6/h4H,10H2,1-3H3,(H,15,16)(H,11,12,14)
InChIKeyVAHGFRNRGSIXHO-UHFFFAOYSA-N
XLogP-0.35
TPSA112.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 5-0.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 136959289
2-(6-oxo-7,8-dihydro-1H-purin-9-yl)acetic acid
CID 136441219
2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-[2-(dimethylamino)ethyl]amino]acetic acid
CID 136734034
2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]acetic acid
CID 136958333
2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid
CID 136958424
2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
CID 136958431
2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]acetic acid
CID 136958443
2-[4-(5-amino-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]acetic acid
CID 136958450
2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-propan-2-ylamino]acetic acid
CID 136958500
2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-butan-2-ylamino]acetic acid
CID 136958532
3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]propanoic acid
CID 136958554
2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-ethylamino]acetic acid
CID 136958561

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]-2-methylpropanoic acid (CID 136958798) is 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]-2-methylpropanoic acid is CN(c1nc[nH]c(=O)c1N)C(C)(C)C(=O)O.
What is the InChIKey of 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]-2-methylpropanoic acid?
The InChIKey is VAHGFRNRGSIXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3/c1-9(2,8(15)16)13(3)6-5(10)7(14)12-4-11-6/h4H,10H2,1-3H3,(H,15,16)(H,11,12,14).
What are the key properties of 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]-2-methylpropanoic acid?
2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]-2-methylpropanoic acid has a molecular weight of 226.24 g/mol, XLogP of -0.35, 3 rotatable bonds, 3 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)-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 136958798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).