2-(5-methyl-2,4-dioxopyrimidin-1-yl)hexanoic acid

C11H16N2O4 — CID 70286731

IUPAC2-(5-methyl-2,4-dioxopyrimidin-1-yl)hexanoic acid
SMILESCCCCC(C(=O)O)n1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C11H16N2O4/c1-3-4-5-8(10(15)16)13-6-7(2)9(14)12-11(13)17/h6,8H,3-5H2,1-2H3,(H,15,16)(H,12,14,17)
InChIKeyCRTMTSZHZQMNKJ-UHFFFAOYSA-N
MW240.26 g/mol
LogP0.66
Rot. Bonds5

About 2-(5-methyl-2,4-dioxopyrimidin-1-yl)hexanoic acid

2-(5-methyl-2,4-dioxopyrimidin-1-yl)hexanoic acid (PubChem CID 70286731) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is 2-(5-methyl-2,4-dioxopyrimidin-1-yl)hexanoic acid.

Molecular Properties

Compound Name2-(5-methyl-2,4-dioxopyrimidin-1-yl)hexanoic acid
PubChem CID70286731
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Name2-(5-methyl-2,4-dioxopyrimidin-1-yl)hexanoic acid
SMILESCCCCC(C(=O)O)n1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C11H16N2O4/c1-3-4-5-8(10(15)16)13-6-7(2)9(14)12-11(13)17/h6,8H,3-5H2,1-2H3,(H,15,16)(H,12,14,17)
InChIKeyCRTMTSZHZQMNKJ-UHFFFAOYSA-N
XLogP0.66
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(S)-6-amino-2-((S)-2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetamido)propanamido)hexanoic acid
CID 44413657
2-[6-(5-Methyl-2,4-dioxo-pyrimidin-1-yl)hexoxycarbonylamino]-5-ureido-pentanoic acid
CID 391693
2-amino-4-(2,4-dioxo-1H-pyrimidin-5-yl)butanoic acid
CID 304560
2-Aminoethyllysine-carbonylmethylene-thymine
CID 5289433
6-(5-Methyl-2,4-dioxopyrimidin-1-yl)hexanoic acid
CID 65563145
Thymine-1-yl butyric acid
CID 129734193
2-Amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)pentanoic acid
CID 21588565
2-Amino-6-(5-methyl-2,4-dioxopyrimidin-1-yl)hexanoic acid
CID 21588566
(2R)-2-amino-4-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)pent-4-enoic acid
CID 11536155
(2S)-2-amino-4-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)pent-4-enoic acid
CID 11701577
N-1-Carboxyethylthymine
CID 14216899
(2S)-2-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)pentanoic acid
CID 15518556

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-2,4-dioxopyrimidin-1-yl)hexanoic acid?
The IUPAC name of 2-(5-methyl-2,4-dioxopyrimidin-1-yl)hexanoic acid (CID 70286731) is 2-(5-methyl-2,4-dioxopyrimidin-1-yl)hexanoic acid.
What is the SMILES notation for 2-(5-methyl-2,4-dioxopyrimidin-1-yl)hexanoic acid?
The canonical SMILES for 2-(5-methyl-2,4-dioxopyrimidin-1-yl)hexanoic acid is CCCCC(C(=O)O)n1cc(C)c(=O)[nH]c1=O.
What is the InChIKey of 2-(5-methyl-2,4-dioxopyrimidin-1-yl)hexanoic acid?
The InChIKey is CRTMTSZHZQMNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4/c1-3-4-5-8(10(15)16)13-6-7(2)9(14)12-11(13)17/h6,8H,3-5H2,1-2H3,(H,15,16)(H,12,14,17).
What are the key properties of 2-(5-methyl-2,4-dioxopyrimidin-1-yl)hexanoic acid?
2-(5-methyl-2,4-dioxopyrimidin-1-yl)hexanoic acid has a molecular weight of 240.26 g/mol, XLogP of 0.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-2,4-dioxopyrimidin-1-yl)hexanoic acid is sourced from PubChem (CID 70286731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).