N-(3-aminopropyl)-3-(1-methyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide

C11H16N4O3 — CID 91140672

IUPACN-(3-aminopropyl)-3-(1-methyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide
SMILESCn1cc(C=CC(=O)NCCCN)c(=O)[nH]c1=O
InChIInChI=1S/C11H16N4O3/c1-15-7-8(10(17)14-11(15)18)3-4-9(16)13-6-2-5-12/h3-4,7H,2,5-6,12H2,1H3,(H,13,16)(H,14,17,18)
InChIKeyMKOGCGQKTUSYKT-UHFFFAOYSA-N
MW252.27 g/mol
LogP-1.45
Rot. Bonds5

About N-(3-aminopropyl)-3-(1-methyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide

N-(3-aminopropyl)-3-(1-methyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide (PubChem CID 91140672) has the molecular formula C11H16N4O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is N-(3-aminopropyl)-3-(1-methyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-3-(1-methyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide
PubChem CID91140672
Molecular FormulaC11H16N4O3
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC NameN-(3-aminopropyl)-3-(1-methyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide
SMILESCn1cc(C=CC(=O)NCCCN)c(=O)[nH]c1=O
InChIInChI=1S/C11H16N4O3/c1-15-7-8(10(17)14-11(15)18)3-4-9(16)13-6-2-5-12/h3-4,7H,2,5-6,12H2,1H3,(H,13,16)(H,14,17,18)
InChIKeyMKOGCGQKTUSYKT-UHFFFAOYSA-N
XLogP-1.45
TPSA109.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 5-1.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(3-aminopropyl)-3-(1-methyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide?
The IUPAC name of N-(3-aminopropyl)-3-(1-methyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide (CID 91140672) is N-(3-aminopropyl)-3-(1-methyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide.
What is the SMILES notation for N-(3-aminopropyl)-3-(1-methyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide?
The canonical SMILES for N-(3-aminopropyl)-3-(1-methyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide is Cn1cc(C=CC(=O)NCCCN)c(=O)[nH]c1=O.
What is the InChIKey of N-(3-aminopropyl)-3-(1-methyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide?
The InChIKey is MKOGCGQKTUSYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3/c1-15-7-8(10(17)14-11(15)18)3-4-9(16)13-6-2-5-12/h3-4,7H,2,5-6,12H2,1H3,(H,13,16)(H,14,17,18).
What are the key properties of N-(3-aminopropyl)-3-(1-methyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide?
N-(3-aminopropyl)-3-(1-methyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide has a molecular weight of 252.27 g/mol, XLogP of -1.45, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-3-(1-methyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide is sourced from PubChem (CID 91140672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).