2-(6-methyl-2,4-dioxo-3-pentyl-1H-pyrimidin-5-yl)acetic acid

C12H18N2O4 — CID 28690566

IUPAC2-(6-methyl-2,4-dioxo-3-pentyl-1H-pyrimidin-5-yl)acetic acid
SMILESCCCCCn1c(=O)[nH]c(C)c(CC(=O)O)c1=O
InChIInChI=1S/C12H18N2O4/c1-3-4-5-6-14-11(17)9(7-10(15)16)8(2)13-12(14)18/h3-7H2,1-2H3,(H,13,18)(H,15,16)
InChIKeyZZBYZZNHKMUBDM-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.66
Rot. Bonds6

About 2-(6-methyl-2,4-dioxo-3-pentyl-1H-pyrimidin-5-yl)acetic acid

2-(6-methyl-2,4-dioxo-3-pentyl-1H-pyrimidin-5-yl)acetic acid (PubChem CID 28690566) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 2-(6-methyl-2,4-dioxo-3-pentyl-1H-pyrimidin-5-yl)acetic acid.

Molecular Properties

Compound Name2-(6-methyl-2,4-dioxo-3-pentyl-1H-pyrimidin-5-yl)acetic acid
PubChem CID28690566
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name2-(6-methyl-2,4-dioxo-3-pentyl-1H-pyrimidin-5-yl)acetic acid
SMILESCCCCCn1c(=O)[nH]c(C)c(CC(=O)O)c1=O
InChIInChI=1S/C12H18N2O4/c1-3-4-5-6-14-11(17)9(7-10(15)16)8(2)13-12(14)18/h3-7H2,1-2H3,(H,13,18)(H,15,16)
InChIKeyZZBYZZNHKMUBDM-UHFFFAOYSA-N
XLogP0.66
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-methyl-2,4-dioxo-3-pentyl-1H-pyrimidin-5-yl)acetic acid?
The IUPAC name of 2-(6-methyl-2,4-dioxo-3-pentyl-1H-pyrimidin-5-yl)acetic acid (CID 28690566) is 2-(6-methyl-2,4-dioxo-3-pentyl-1H-pyrimidin-5-yl)acetic acid.
What is the SMILES notation for 2-(6-methyl-2,4-dioxo-3-pentyl-1H-pyrimidin-5-yl)acetic acid?
The canonical SMILES for 2-(6-methyl-2,4-dioxo-3-pentyl-1H-pyrimidin-5-yl)acetic acid is CCCCCn1c(=O)[nH]c(C)c(CC(=O)O)c1=O.
What is the InChIKey of 2-(6-methyl-2,4-dioxo-3-pentyl-1H-pyrimidin-5-yl)acetic acid?
The InChIKey is ZZBYZZNHKMUBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-3-4-5-6-14-11(17)9(7-10(15)16)8(2)13-12(14)18/h3-7H2,1-2H3,(H,13,18)(H,15,16).
What are the key properties of 2-(6-methyl-2,4-dioxo-3-pentyl-1H-pyrimidin-5-yl)acetic acid?
2-(6-methyl-2,4-dioxo-3-pentyl-1H-pyrimidin-5-yl)acetic acid has a molecular weight of 254.29 g/mol, XLogP of 0.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methyl-2,4-dioxo-3-pentyl-1H-pyrimidin-5-yl)acetic acid is sourced from PubChem (CID 28690566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).