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

C11H17N3O4 — CID 136972321

IUPAC3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylpentanoic acid
SMILESCOc1c(NC(CC(=O)O)C(C)C)nc[nH]c1=O
InChIInChI=1S/C11H17N3O4/c1-6(2)7(4-8(15)16)14-10-9(18-3)11(17)13-5-12-10/h5-7H,4H2,1-3H3,(H,15,16)(H2,12,13,14,17)
InChIKeyFFVHHCAAAGRFEB-UHFFFAOYSA-N
MW255.27 g/mol
LogP0.69
Rot. Bonds6

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

3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylpentanoic acid (PubChem CID 136972321) has the molecular formula C11H17N3O4 and a molecular weight of 255.27 g/mol. Its IUPAC name is 3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylpentanoic acid
PubChem CID136972321
Molecular FormulaC11H17N3O4
Molecular Weight255.27 g/mol
Exact Mass255.12
IUPAC Name3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylpentanoic acid
SMILESCOc1c(NC(CC(=O)O)C(C)C)nc[nH]c1=O
InChIInChI=1S/C11H17N3O4/c1-6(2)7(4-8(15)16)14-10-9(18-3)11(17)13-5-12-10/h5-7H,4H2,1-3H3,(H,15,16)(H2,12,13,14,17)
InChIKeyFFVHHCAAAGRFEB-UHFFFAOYSA-N
XLogP0.69
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 ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylpentanoic acid?
The IUPAC name of 3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylpentanoic acid (CID 136972321) is 3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylpentanoic acid.
What is the SMILES notation for 3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylpentanoic acid?
The canonical SMILES for 3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylpentanoic acid is COc1c(NC(CC(=O)O)C(C)C)nc[nH]c1=O.
What is the InChIKey of 3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylpentanoic acid?
The InChIKey is FFVHHCAAAGRFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4/c1-6(2)7(4-8(15)16)14-10-9(18-3)11(17)13-5-12-10/h5-7H,4H2,1-3H3,(H,15,16)(H2,12,13,14,17).
What are the key properties of 3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylpentanoic acid?
3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylpentanoic acid has a molecular weight of 255.27 g/mol, XLogP of 0.69, 6 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]-4-methylpentanoic acid is sourced from PubChem (CID 136972321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).