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

C10H15N3O4 — CID 136959048

IUPAC3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoic acid
SMILESCOc1c(NC(C)(C)CC(=O)O)nc[nH]c1=O
InChIInChI=1S/C10H15N3O4/c1-10(2,4-6(14)15)13-8-7(17-3)9(16)12-5-11-8/h5H,4H2,1-3H3,(H,14,15)(H2,11,12,13,16)
InChIKeyXEXXXBOYQMSHQG-UHFFFAOYSA-N
MW241.25 g/mol
LogP0.44
Rot. Bonds5

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

3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoic acid (PubChem CID 136959048) has the molecular formula C10H15N3O4 and a molecular weight of 241.25 g/mol. Its IUPAC name is 3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoic acid
PubChem CID136959048
Molecular FormulaC10H15N3O4
Molecular Weight241.25 g/mol
Exact Mass241.11
IUPAC Name3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoic acid
SMILESCOc1c(NC(C)(C)CC(=O)O)nc[nH]c1=O
InChIInChI=1S/C10H15N3O4/c1-10(2,4-6(14)15)13-8-7(17-3)9(16)12-5-11-8/h5H,4H2,1-3H3,(H,14,15)(H2,11,12,13,16)
InChIKeyXEXXXBOYQMSHQG-UHFFFAOYSA-N
XLogP0.44
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3,3,3-trifluoro-2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylpropanoic acid
CID 136959294
2-methoxy-3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid
CID 136675616
4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-5-methoxy-1H-pyrimidin-6-one
CID 136938548
3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid
CID 136958374
4-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
CID 136958381
4-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-methylamino]butanoic acid
CID 136958400
3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
CID 136958407
2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
CID 136958436
2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylpentanoic acid
CID 136958469
3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-propan-2-ylamino]propanoic acid
CID 136958512
3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-methylamino]propanoic acid
CID 136958559
3-[ethyl-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid
CID 136958578

Frequently Asked Questions

What is the IUPAC name of 3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoic acid?
The IUPAC name of 3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoic acid (CID 136959048) is 3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoic acid?
The canonical SMILES for 3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoic acid is COc1c(NC(C)(C)CC(=O)O)nc[nH]c1=O.
What is the InChIKey of 3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoic acid?
The InChIKey is XEXXXBOYQMSHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O4/c1-10(2,4-6(14)15)13-8-7(17-3)9(16)12-5-11-8/h5H,4H2,1-3H3,(H,14,15)(H2,11,12,13,16).
What are the key properties of 3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoic acid?
3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoic acid has a molecular weight of 241.25 g/mol, XLogP of 0.44, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 136959048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).