N-(4-aminobutyl)-N-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide

C11H16N4O3 — CID 18970218

IUPACN-(4-aminobutyl)-N-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide
SMILESC=CC(=O)N(CCCCN)c1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C11H16N4O3/c1-2-9(16)15(6-4-3-5-12)8-7-13-11(18)14-10(8)17/h2,7H,1,3-6,12H2,(H2,13,14,17,18)
InChIKeyRJBYASZSLDDCSG-UHFFFAOYSA-N
MW252.27 g/mol
LogP-0.68
Rot. Bonds6

About N-(4-aminobutyl)-N-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide

N-(4-aminobutyl)-N-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide (PubChem CID 18970218) has the molecular formula C11H16N4O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is N-(4-aminobutyl)-N-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide.

Molecular Properties

Compound NameN-(4-aminobutyl)-N-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide
PubChem CID18970218
Molecular FormulaC11H16N4O3
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC NameN-(4-aminobutyl)-N-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide
SMILESC=CC(=O)N(CCCCN)c1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C11H16N4O3/c1-2-9(16)15(6-4-3-5-12)8-7-13-11(18)14-10(8)17/h2,7H,1,3-6,12H2,(H2,13,14,17,18)
InChIKeyRJBYASZSLDDCSG-UHFFFAOYSA-N
XLogP-0.68
TPSA112.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 5-0.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-aminobutyl)-N-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide?
The IUPAC name of N-(4-aminobutyl)-N-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide (CID 18970218) is N-(4-aminobutyl)-N-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide.
What is the SMILES notation for N-(4-aminobutyl)-N-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide?
The canonical SMILES for N-(4-aminobutyl)-N-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide is C=CC(=O)N(CCCCN)c1c[nH]c(=O)[nH]c1=O.
What is the InChIKey of N-(4-aminobutyl)-N-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide?
The InChIKey is RJBYASZSLDDCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3/c1-2-9(16)15(6-4-3-5-12)8-7-13-11(18)14-10(8)17/h2,7H,1,3-6,12H2,(H2,13,14,17,18).
What are the key properties of N-(4-aminobutyl)-N-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide?
N-(4-aminobutyl)-N-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide has a molecular weight of 252.27 g/mol, XLogP of -0.68, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminobutyl)-N-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide is sourced from PubChem (CID 18970218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).