(E)-N-(5-aminopentyl)-3-(2-methylidene-4-oxo-1-propan-2-ylpyrimidin-5-yl)prop-2-enamide

C16H26N4O2 — CID 58287948

IUPAC(E)-N-(5-aminopentyl)-3-(2-methylidene-4-oxo-1-propan-2-ylpyrimidin-5-yl)prop-2-enamide
SMILESC=C1NC(=O)C(/C=C/C(=O)NCCCCCN)=CN1C(C)C
InChIInChI=1S/C16H26N4O2/c1-12(2)20-11-14(16(22)19-13(20)3)7-8-15(21)18-10-6-4-5-9-17/h7-8,11-12H,3-6,9-10,17H2,1-2H3,(H,18,21)(H,19,22)/b8-7+
InChIKeyYSBFMYULHQDQIW-BQYQJAHWSA-N
MW306.41 g/mol
LogP0.98
Rot. Bonds8

About (E)-N-(5-aminopentyl)-3-(2-methylidene-4-oxo-1-propan-2-ylpyrimidin-5-yl)prop-2-enamide

(E)-N-(5-aminopentyl)-3-(2-methylidene-4-oxo-1-propan-2-ylpyrimidin-5-yl)prop-2-enamide (PubChem CID 58287948) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is (E)-N-(5-aminopentyl)-3-(2-methylidene-4-oxo-1-propan-2-ylpyrimidin-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(5-aminopentyl)-3-(2-methylidene-4-oxo-1-propan-2-ylpyrimidin-5-yl)prop-2-enamide
PubChem CID58287948
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC Name(E)-N-(5-aminopentyl)-3-(2-methylidene-4-oxo-1-propan-2-ylpyrimidin-5-yl)prop-2-enamide
SMILESC=C1NC(=O)C(/C=C/C(=O)NCCCCCN)=CN1C(C)C
InChIInChI=1S/C16H26N4O2/c1-12(2)20-11-14(16(22)19-13(20)3)7-8-15(21)18-10-6-4-5-9-17/h7-8,11-12H,3-6,9-10,17H2,1-2H3,(H,18,21)(H,19,22)/b8-7+
InChIKeyYSBFMYULHQDQIW-BQYQJAHWSA-N
XLogP0.98
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 50.98
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 (E)-N-(5-aminopentyl)-3-(2-methylidene-4-oxo-1-propan-2-ylpyrimidin-5-yl)prop-2-enamide?
The IUPAC name of (E)-N-(5-aminopentyl)-3-(2-methylidene-4-oxo-1-propan-2-ylpyrimidin-5-yl)prop-2-enamide (CID 58287948) is (E)-N-(5-aminopentyl)-3-(2-methylidene-4-oxo-1-propan-2-ylpyrimidin-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(5-aminopentyl)-3-(2-methylidene-4-oxo-1-propan-2-ylpyrimidin-5-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(5-aminopentyl)-3-(2-methylidene-4-oxo-1-propan-2-ylpyrimidin-5-yl)prop-2-enamide is C=C1NC(=O)C(/C=C/C(=O)NCCCCCN)=CN1C(C)C.
What is the InChIKey of (E)-N-(5-aminopentyl)-3-(2-methylidene-4-oxo-1-propan-2-ylpyrimidin-5-yl)prop-2-enamide?
The InChIKey is YSBFMYULHQDQIW-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H26N4O2/c1-12(2)20-11-14(16(22)19-13(20)3)7-8-15(21)18-10-6-4-5-9-17/h7-8,11-12H,3-6,9-10,17H2,1-2H3,(H,18,21)(H,19,22)/b8-7+.
What are the key properties of (E)-N-(5-aminopentyl)-3-(2-methylidene-4-oxo-1-propan-2-ylpyrimidin-5-yl)prop-2-enamide?
(E)-N-(5-aminopentyl)-3-(2-methylidene-4-oxo-1-propan-2-ylpyrimidin-5-yl)prop-2-enamide has a molecular weight of 306.41 g/mol, XLogP of 0.98, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(5-aminopentyl)-3-(2-methylidene-4-oxo-1-propan-2-ylpyrimidin-5-yl)prop-2-enamide is sourced from PubChem (CID 58287948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).