N-[1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]but-3-enamide

C18H28N4O — CID 45197817

IUPACN-[1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]but-3-enamide
SMILESC=CCC(=O)NC(C)c1cnc(N2CCCCCCC2)nc1C
InChIInChI=1S/C18H28N4O/c1-4-10-17(23)20-14(2)16-13-19-18(21-15(16)3)22-11-8-6-5-7-9-12-22/h4,13-14H,1,5-12H2,2-3H3,(H,20,23)
InChIKeyQSOLGFQTOVVMPR-UHFFFAOYSA-N
MW316.45 g/mol
LogP3.31
Rot. Bonds5

About N-[1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]but-3-enamide

N-[1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]but-3-enamide (PubChem CID 45197817) has the molecular formula C18H28N4O and a molecular weight of 316.45 g/mol. Its IUPAC name is N-[1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]but-3-enamide.

Molecular Properties

Compound NameN-[1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]but-3-enamide
PubChem CID45197817
Molecular FormulaC18H28N4O
Molecular Weight316.45 g/mol
Exact Mass316.23
IUPAC NameN-[1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]but-3-enamide
SMILESC=CCC(=O)NC(C)c1cnc(N2CCCCCCC2)nc1C
InChIInChI=1S/C18H28N4O/c1-4-10-17(23)20-14(2)16-13-19-18(21-15(16)3)22-11-8-6-5-7-9-12-22/h4,13-14H,1,5-12H2,2-3H3,(H,20,23)
InChIKeyQSOLGFQTOVVMPR-UHFFFAOYSA-N
XLogP3.31
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]but-3-enamide?
The IUPAC name of N-[1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]but-3-enamide (CID 45197817) is N-[1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]but-3-enamide.
What is the SMILES notation for N-[1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]but-3-enamide?
The canonical SMILES for N-[1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]but-3-enamide is C=CCC(=O)NC(C)c1cnc(N2CCCCCCC2)nc1C.
What is the InChIKey of N-[1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]but-3-enamide?
The InChIKey is QSOLGFQTOVVMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O/c1-4-10-17(23)20-14(2)16-13-19-18(21-15(16)3)22-11-8-6-5-7-9-12-22/h4,13-14H,1,5-12H2,2-3H3,(H,20,23).
What are the key properties of N-[1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]but-3-enamide?
N-[1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]but-3-enamide has a molecular weight of 316.45 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]but-3-enamide is sourced from PubChem (CID 45197817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).