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

C11H17N3O4 — CID 136958469

IUPAC2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylpentanoic acid
SMILESCCCC(C)(Nc1nc[nH]c(=O)c1OC)C(=O)O
InChIInChI=1S/C11H17N3O4/c1-4-5-11(2,10(16)17)14-8-7(18-3)9(15)13-6-12-8/h6H,4-5H2,1-3H3,(H,16,17)(H2,12,13,14,15)
InChIKeyBRTBQTCEZRSDDY-UHFFFAOYSA-N
MW255.27 g/mol
LogP0.83
Rot. Bonds6

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

2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylpentanoic acid (PubChem CID 136958469) has the molecular formula C11H17N3O4 and a molecular weight of 255.27 g/mol. Its IUPAC name is 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylpentanoic acid.

Molecular Properties

Compound Name2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylpentanoic acid
PubChem CID136958469
Molecular FormulaC11H17N3O4
Molecular Weight255.27 g/mol
Exact Mass255.12
IUPAC Name2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylpentanoic acid
SMILESCCCC(C)(Nc1nc[nH]c(=O)c1OC)C(=O)O
InChIInChI=1S/C11H17N3O4/c1-4-5-11(2,10(16)17)14-8-7(18-3)9(15)13-6-12-8/h6H,4-5H2,1-3H3,(H,16,17)(H2,12,13,14,15)
InChIKeyBRTBQTCEZRSDDY-UHFFFAOYSA-N
XLogP0.83
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylpentanoic acid?
The IUPAC name of 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylpentanoic acid (CID 136958469) is 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylpentanoic acid.
What is the SMILES notation for 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylpentanoic acid?
The canonical SMILES for 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylpentanoic acid is CCCC(C)(Nc1nc[nH]c(=O)c1OC)C(=O)O.
What is the InChIKey of 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylpentanoic acid?
The InChIKey is BRTBQTCEZRSDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4/c1-4-5-11(2,10(16)17)14-8-7(18-3)9(15)13-6-12-8/h6H,4-5H2,1-3H3,(H,16,17)(H2,12,13,14,15).
What are the key properties of 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylpentanoic acid?
2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylpentanoic acid has a molecular weight of 255.27 g/mol, XLogP of 0.83, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylpentanoic acid is sourced from PubChem (CID 136958469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).