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

C10H15N3O4 — CID 136972381

IUPAC3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylbutanoic acid
SMILESCOc1c(NC(C)C(C)C(=O)O)nc[nH]c1=O
InChIInChI=1S/C10H15N3O4/c1-5(10(15)16)6(2)13-8-7(17-3)9(14)12-4-11-8/h4-6H,1-3H3,(H,15,16)(H2,11,12,13,14)
InChIKeyDVDVSLYQRCDRSQ-UHFFFAOYSA-N
MW241.25 g/mol
LogP0.30
Rot. Bonds5

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

3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylbutanoic acid (PubChem CID 136972381) 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]-2-methylbutanoic acid.

Molecular Properties

Compound Name3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylbutanoic acid
PubChem CID136972381
Molecular FormulaC10H15N3O4
Molecular Weight241.25 g/mol
Exact Mass241.11
IUPAC Name3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylbutanoic acid
SMILESCOc1c(NC(C)C(C)C(=O)O)nc[nH]c1=O
InChIInChI=1S/C10H15N3O4/c1-5(10(15)16)6(2)13-8-7(17-3)9(14)12-4-11-8/h4-6H,1-3H3,(H,15,16)(H2,11,12,13,14)
InChIKeyDVDVSLYQRCDRSQ-UHFFFAOYSA-N
XLogP0.30
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 ≤ 50.30
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]-2-methylbutanoic acid?
The IUPAC name of 3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylbutanoic acid (CID 136972381) is 3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylbutanoic acid.
What is the SMILES notation for 3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylbutanoic acid?
The canonical SMILES for 3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylbutanoic acid is COc1c(NC(C)C(C)C(=O)O)nc[nH]c1=O.
What is the InChIKey of 3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylbutanoic acid?
The InChIKey is DVDVSLYQRCDRSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O4/c1-5(10(15)16)6(2)13-8-7(17-3)9(14)12-4-11-8/h4-6H,1-3H3,(H,15,16)(H2,11,12,13,14).
What are the key properties of 3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylbutanoic acid?
3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylbutanoic acid has a molecular weight of 241.25 g/mol, XLogP of 0.30, 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]-2-methylbutanoic acid is sourced from PubChem (CID 136972381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).