N-[2-(aminomethyl)-4-(2,4-dioxo-1H-pyrimidin-5-yl)butyl]-3-oxobutanamide

C13H20N4O4 — CID 130233209

IUPACN-[2-(aminomethyl)-4-(2,4-dioxo-1H-pyrimidin-5-yl)butyl]-3-oxobutanamide
SMILESCC(=O)CC(=O)NCC(CN)CCc1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C13H20N4O4/c1-8(18)4-11(19)15-6-9(5-14)2-3-10-7-16-13(21)17-12(10)20/h7,9H,2-6,14H2,1H3,(H,15,19)(H2,16,17,20,21)
InChIKeyRDIUEHLKCUCODR-UHFFFAOYSA-N
MW296.33 g/mol
LogP-1.33
Rot. Bonds8

About N-[2-(aminomethyl)-4-(2,4-dioxo-1H-pyrimidin-5-yl)butyl]-3-oxobutanamide

N-[2-(aminomethyl)-4-(2,4-dioxo-1H-pyrimidin-5-yl)butyl]-3-oxobutanamide (PubChem CID 130233209) has the molecular formula C13H20N4O4 and a molecular weight of 296.33 g/mol. Its IUPAC name is N-[2-(aminomethyl)-4-(2,4-dioxo-1H-pyrimidin-5-yl)butyl]-3-oxobutanamide.

Molecular Properties

Compound NameN-[2-(aminomethyl)-4-(2,4-dioxo-1H-pyrimidin-5-yl)butyl]-3-oxobutanamide
PubChem CID130233209
Molecular FormulaC13H20N4O4
Molecular Weight296.33 g/mol
Exact Mass296.15
IUPAC NameN-[2-(aminomethyl)-4-(2,4-dioxo-1H-pyrimidin-5-yl)butyl]-3-oxobutanamide
SMILESCC(=O)CC(=O)NCC(CN)CCc1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C13H20N4O4/c1-8(18)4-11(19)15-6-9(5-14)2-3-10-7-16-13(21)17-12(10)20/h7,9H,2-6,14H2,1H3,(H,15,19)(H2,16,17,20,21)
InChIKeyRDIUEHLKCUCODR-UHFFFAOYSA-N
XLogP-1.33
TPSA137.91 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 5-1.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-hydroxy-6-isobutyl-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione
CID 33677240
5-(2-methylpropanoyl)-1H-pyrimidine-2,4-dione
CID 58862428
5-butanoyl-1H-pyrimidine-2,4-dione
CID 59199891
5-(3-Methylbutyl)pyrimidine-2,4(1H,3H)-dione
CID 69998956
5-pentan-2-yl-1H-pyrimidine-2,4-dione
CID 130471050
5-(2-methylbutyl)-1H-pyrimidine-2,4-dione
CID 149662304
1,3-Dimethyl-5-(piperidine-4-carbonyl)pyrimidine-2,4-dione
CID 28939792
1,3-Dimethyl-5-(piperidine-3-carbonyl)pyrimidine-2,4-dione
CID 43119546
1,3-Dimethyl-5-(3-methylbutanoyl)pyrimidine-2,4-dione
CID 43161210
2-(aminomethyl)-N-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)methyl]-N-methylpentanamide
CID 65227199
5-acetyl-3-(5-methylhexan-2-yl)-1H-pyrimidine-2,4-dione
CID 80642782
5-acetyl-3-(4-methylpentyl)-1H-pyrimidine-2,4-dione
CID 80643137

Frequently Asked Questions

What is the IUPAC name of N-[2-(aminomethyl)-4-(2,4-dioxo-1H-pyrimidin-5-yl)butyl]-3-oxobutanamide?
The IUPAC name of N-[2-(aminomethyl)-4-(2,4-dioxo-1H-pyrimidin-5-yl)butyl]-3-oxobutanamide (CID 130233209) is N-[2-(aminomethyl)-4-(2,4-dioxo-1H-pyrimidin-5-yl)butyl]-3-oxobutanamide.
What is the SMILES notation for N-[2-(aminomethyl)-4-(2,4-dioxo-1H-pyrimidin-5-yl)butyl]-3-oxobutanamide?
The canonical SMILES for N-[2-(aminomethyl)-4-(2,4-dioxo-1H-pyrimidin-5-yl)butyl]-3-oxobutanamide is CC(=O)CC(=O)NCC(CN)CCc1c[nH]c(=O)[nH]c1=O.
What is the InChIKey of N-[2-(aminomethyl)-4-(2,4-dioxo-1H-pyrimidin-5-yl)butyl]-3-oxobutanamide?
The InChIKey is RDIUEHLKCUCODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O4/c1-8(18)4-11(19)15-6-9(5-14)2-3-10-7-16-13(21)17-12(10)20/h7,9H,2-6,14H2,1H3,(H,15,19)(H2,16,17,20,21).
What are the key properties of N-[2-(aminomethyl)-4-(2,4-dioxo-1H-pyrimidin-5-yl)butyl]-3-oxobutanamide?
N-[2-(aminomethyl)-4-(2,4-dioxo-1H-pyrimidin-5-yl)butyl]-3-oxobutanamide has a molecular weight of 296.33 g/mol, XLogP of -1.33, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(aminomethyl)-4-(2,4-dioxo-1H-pyrimidin-5-yl)butyl]-3-oxobutanamide is sourced from PubChem (CID 130233209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).