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

C9H12N2O4 — CID 908097

IUPAC4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanoic acid
SMILESCc1cn(CCCC(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C9H12N2O4/c1-6-5-11(4-2-3-7(12)13)9(15)10-8(6)14/h5H,2-4H2,1H3,(H,12,13)(H,10,14,15)
InChIKeyKQTJCWUJHNRSOF-UHFFFAOYSA-N
MW212.20 g/mol
LogP-0.29
Rot. Bonds4

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

4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanoic acid (PubChem CID 908097) has the molecular formula C9H12N2O4 and a molecular weight of 212.20 g/mol. Its IUPAC name is 4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanoic acid.

Molecular Properties

Compound Name4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanoic acid
PubChem CID908097
Molecular FormulaC9H12N2O4
Molecular Weight212.20 g/mol
Exact Mass212.08
IUPAC Name4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanoic acid
SMILESCc1cn(CCCC(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C9H12N2O4/c1-6-5-11(4-2-3-7(12)13)9(15)10-8(6)14/h5H,2-4H2,1H3,(H,12,13)(H,10,14,15)
InChIKeyKQTJCWUJHNRSOF-UHFFFAOYSA-N
XLogP-0.29
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Uracil-5-ylacetic acid
CID 298035
4-(2,4-Dioxo-3,4-dihydropyrimidin-1(2h)-yl)butanoic acid
CID 252390
2-amino-4-(5-methyl-2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)butanoic acid
CID 289646
1-(3-Carboxypropylcarbamoyl)-5-fluorouracil
CID 129656
3-(2-Carboxyethyl)thymine
CID 173282
3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)propanoic acid
CID 1519563
1-(2-(Carboxyethyl)ethyl)thymine
CID 10656829
(2S)-2-amino-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanoic acid
CID 3246492
Thymine acetic acid
CID 22007969
Carboxymethyl aminomethyl uracil
CID 66597927
Thyminsaure
CID 90017392
(3S)-3-(azidomethyl)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanoic acid
CID 139253954

Frequently Asked Questions

What is the IUPAC name of 4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanoic acid?
The IUPAC name of 4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanoic acid (CID 908097) is 4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanoic acid.
What is the SMILES notation for 4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanoic acid?
The canonical SMILES for 4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanoic acid is Cc1cn(CCCC(=O)O)c(=O)[nH]c1=O.
What is the InChIKey of 4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanoic acid?
The InChIKey is KQTJCWUJHNRSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4/c1-6-5-11(4-2-3-7(12)13)9(15)10-8(6)14/h5H,2-4H2,1H3,(H,12,13)(H,10,14,15).
What are the key properties of 4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanoic acid?
4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanoic acid has a molecular weight of 212.20 g/mol, XLogP of -0.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanoic acid is sourced from PubChem (CID 908097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).