4-(2-amino-4,6-dioxo-5-prop-2-enyl-1H-pyrimidin-5-yl)pentanoic acid

C12H17N3O4 — CID 10706919

IUPAC4-(2-amino-4,6-dioxo-5-prop-2-enyl-1H-pyrimidin-5-yl)pentanoic acid
SMILESC=CCC1(C(C)CCC(=O)O)C(=O)N=C(N)NC1=O
InChIInChI=1S/C12H17N3O4/c1-3-6-12(7(2)4-5-8(16)17)9(18)14-11(13)15-10(12)19/h3,7H,1,4-6H2,2H3,(H,16,17)(H3,13,14,15,18,19)
InChIKeyJPDZUYRHYVPCEK-UHFFFAOYSA-N
MW267.29 g/mol
LogP0.02
Rot. Bonds6

About 4-(2-amino-4,6-dioxo-5-prop-2-enyl-1H-pyrimidin-5-yl)pentanoic acid

4-(2-amino-4,6-dioxo-5-prop-2-enyl-1H-pyrimidin-5-yl)pentanoic acid (PubChem CID 10706919) has the molecular formula C12H17N3O4 and a molecular weight of 267.29 g/mol. Its IUPAC name is 4-(2-amino-4,6-dioxo-5-prop-2-enyl-1H-pyrimidin-5-yl)pentanoic acid.

Molecular Properties

Compound Name4-(2-amino-4,6-dioxo-5-prop-2-enyl-1H-pyrimidin-5-yl)pentanoic acid
PubChem CID10706919
Molecular FormulaC12H17N3O4
Molecular Weight267.29 g/mol
Exact Mass267.12
IUPAC Name4-(2-amino-4,6-dioxo-5-prop-2-enyl-1H-pyrimidin-5-yl)pentanoic acid
SMILESC=CCC1(C(C)CCC(=O)O)C(=O)N=C(N)NC1=O
InChIInChI=1S/C12H17N3O4/c1-3-6-12(7(2)4-5-8(16)17)9(18)14-11(13)15-10(12)19/h3,7H,1,4-6H2,2H3,(H,16,17)(H3,13,14,15,18,19)
InChIKeyJPDZUYRHYVPCEK-UHFFFAOYSA-N
XLogP0.02
TPSA121.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-hydroxy-5-pentan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 71749338
sodium;hydride;5-pentan-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 172995594
5-[(2R)-butan-2-yl]-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 76959567
sodium 5-(1-ethylsulfanylethyl)-4,6-dioxo-5-prop-2-enyl-1H-pyrimidin-2-olate
CID 23703869
sodium 1-methyl-4,6-dioxo-5-pentan-2-yl-5-prop-2-enylpyrimidine-2-thiolate
CID 137321619
sodium;2-(carboxymethylamino)acetic acid;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate
CID 23696425
sodium;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate;2-methylprop-2-enoic acid
CID 67062371
5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidine-2-thiolate
CID 3867239
sodium;ethyl acetate;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate
CID 67913359
(4R)-5-amino-4-methyl-5-oxopentanoic acid
CID 170269048
sodium;azane;ethanol;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate
CID 70363119
sodium;benzoic acid;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate
CID 70270925

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-4,6-dioxo-5-prop-2-enyl-1H-pyrimidin-5-yl)pentanoic acid?
The IUPAC name of 4-(2-amino-4,6-dioxo-5-prop-2-enyl-1H-pyrimidin-5-yl)pentanoic acid (CID 10706919) is 4-(2-amino-4,6-dioxo-5-prop-2-enyl-1H-pyrimidin-5-yl)pentanoic acid.
What is the SMILES notation for 4-(2-amino-4,6-dioxo-5-prop-2-enyl-1H-pyrimidin-5-yl)pentanoic acid?
The canonical SMILES for 4-(2-amino-4,6-dioxo-5-prop-2-enyl-1H-pyrimidin-5-yl)pentanoic acid is C=CCC1(C(C)CCC(=O)O)C(=O)N=C(N)NC1=O.
What is the InChIKey of 4-(2-amino-4,6-dioxo-5-prop-2-enyl-1H-pyrimidin-5-yl)pentanoic acid?
The InChIKey is JPDZUYRHYVPCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-3-6-12(7(2)4-5-8(16)17)9(18)14-11(13)15-10(12)19/h3,7H,1,4-6H2,2H3,(H,16,17)(H3,13,14,15,18,19).
What are the key properties of 4-(2-amino-4,6-dioxo-5-prop-2-enyl-1H-pyrimidin-5-yl)pentanoic acid?
4-(2-amino-4,6-dioxo-5-prop-2-enyl-1H-pyrimidin-5-yl)pentanoic acid has a molecular weight of 267.29 g/mol, XLogP of 0.02, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-4,6-dioxo-5-prop-2-enyl-1H-pyrimidin-5-yl)pentanoic acid is sourced from PubChem (CID 10706919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).