4-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]butanoic acid

C12H17N3O5 — CID 43355004

IUPAC4-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]butanoic acid
SMILESCc1[nH]c(=O)[nH]c(=O)c1CCC(=O)NCCCC(=O)O
InChIInChI=1S/C12H17N3O5/c1-7-8(11(19)15-12(20)14-7)4-5-9(16)13-6-2-3-10(17)18/h2-6H2,1H3,(H,13,16)(H,17,18)(H2,14,15,19,20)
InChIKeyKUELFXZOQFLHNR-UHFFFAOYSA-N
MW283.28 g/mol
LogP-0.71
Rot. Bonds7

About 4-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]butanoic acid

4-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]butanoic acid (PubChem CID 43355004) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is 4-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]butanoic acid.

Molecular Properties

Compound Name4-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]butanoic acid
PubChem CID43355004
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Name4-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]butanoic acid
SMILESCc1[nH]c(=O)[nH]c(=O)c1CCC(=O)NCCCC(=O)O
InChIInChI=1S/C12H17N3O5/c1-7-8(11(19)15-12(20)14-7)4-5-9(16)13-6-2-3-10(17)18/h2-6H2,1H3,(H,13,16)(H,17,18)(H2,14,15,19,20)
InChIKeyKUELFXZOQFLHNR-UHFFFAOYSA-N
XLogP-0.71
TPSA132.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 5-0.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,6-Dimethyl-4-oxo-1,2,3-trihydropyrimidin-5-yl)acetic acid
CID 23794838
5-(3-Aminopropyl)-6-(3-hydroxypropyl)-1,3-dimethylpyrimidine-2,4-dione
CID 57879188
(3-Butyl-6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetic acid
CID 28690496
(6-Methyl-2,4-dioxo-3-pentyl-1,2,3,4-tetrahydropyrimidin-5-yl)acetic acid
CID 28690566
(3-Ethyl-6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetic acid
CID 28690730
N-ethyl-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanamide
CID 30789724
3-methyl-2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]butanoic acid
CID 43353953
2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]acetic acid
CID 43354404
3-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]propanoic acid
CID 43354743
2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]propanoic acid
CID 43355266
2-[methyl-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoyl]amino]acetic acid
CID 43356217
4-[methyl-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoyl]amino]butanoic acid
CID 43359994

Frequently Asked Questions

What is the IUPAC name of 4-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]butanoic acid?
The IUPAC name of 4-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]butanoic acid (CID 43355004) is 4-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]butanoic acid.
What is the SMILES notation for 4-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]butanoic acid?
The canonical SMILES for 4-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]butanoic acid is Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)NCCCC(=O)O.
What is the InChIKey of 4-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]butanoic acid?
The InChIKey is KUELFXZOQFLHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5/c1-7-8(11(19)15-12(20)14-7)4-5-9(16)13-6-2-3-10(17)18/h2-6H2,1H3,(H,13,16)(H,17,18)(H2,14,15,19,20).
What are the key properties of 4-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]butanoic acid?
4-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]butanoic acid has a molecular weight of 283.28 g/mol, XLogP of -0.71, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]butanoic acid is sourced from PubChem (CID 43355004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).