N-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethyl]pyrimidine-4-carboxamide

C27H38N4O2 — CID 123694479

IUPACN-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethyl]pyrimidine-4-carboxamide
SMILESCCC=CCC=CCC=CCC=CCC=CCCCC(=O)NCCNC(=O)c1ccncn1
InChIInChI=1S/C27H38N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(32)29-22-23-30-27(33)25-20-21-28-24-31-25/h3-4,6-7,9-10,12-13,15-16,20-21,24H,2,5,8,11,14,17-19,22-23H2,1H3,(H,29,32)(H,30,33)
InChIKeyQAZDFNXZAHNDLR-UHFFFAOYSA-N
MW450.63 g/mol
LogP5.24
Rot. Bonds17

About N-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethyl]pyrimidine-4-carboxamide

N-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethyl]pyrimidine-4-carboxamide (PubChem CID 123694479) has the molecular formula C27H38N4O2 and a molecular weight of 450.63 g/mol. Its IUPAC name is N-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethyl]pyrimidine-4-carboxamide
PubChem CID123694479
Molecular FormulaC27H38N4O2
Molecular Weight450.63 g/mol
Exact Mass450.30
IUPAC NameN-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethyl]pyrimidine-4-carboxamide
SMILESCCC=CCC=CCC=CCC=CCC=CCCCC(=O)NCCNC(=O)c1ccncn1
InChIInChI=1S/C27H38N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(32)29-22-23-30-27(33)25-20-21-28-24-31-25/h3-4,6-7,9-10,12-13,15-16,20-21,24H,2,5,8,11,14,17-19,22-23H2,1H3,(H,29,32)(H,30,33)
InChIKeyQAZDFNXZAHNDLR-UHFFFAOYSA-N
XLogP5.24
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.63
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5Z,8Z,11Z,14Z,17Z)-N-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide
CID 53374375
N-propylpyrimidine-4-carboxamide
CID 89156251
(5Z,8Z,17Z)-N-(2-acetamidoethyl)icosa-5,8,11,14,17-pentaenamide
CID 90031560
N-(2-acetamidoethyl)icosa-5,8,11,14,17-pentaenamide
CID 140637385
N-[4-(icosa-5,8,11,14,17-pentaenoylamino)butyl]pyridine-3-carboxamide
CID 123426220
(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide
CID 53374072
(5Z,8Z,11Z,14Z,17Z)-N-(2-aminoethyl)icosa-5,8,11,14,17-pentaenamide
CID 86696154
(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethylsulfanyl]ethyl]docosa-4,7,10,13,16,19-hexaenamide
CID 140612585
N-[1-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]pyridine-3-carboxamide
CID 123414616
S-[2-[[(5E,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl] ethanethioate
CID 71528458
(5Z,8Z,11Z,14Z,17Z)-N-[2-(1H-imidazol-5-yl)ethyl]icosa-5,8,11,14,17-pentaenamide
CID 171117235
3,4,5-trihydroxy-N-[2-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethyldisulfanyl]ethyl]benzamide
CID 123814504

Frequently Asked Questions

What is the IUPAC name of N-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethyl]pyrimidine-4-carboxamide?
The IUPAC name of N-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethyl]pyrimidine-4-carboxamide (CID 123694479) is N-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethyl]pyrimidine-4-carboxamide.
What is the SMILES notation for N-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethyl]pyrimidine-4-carboxamide?
The canonical SMILES for N-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethyl]pyrimidine-4-carboxamide is CCC=CCC=CCC=CCC=CCC=CCCCC(=O)NCCNC(=O)c1ccncn1.
What is the InChIKey of N-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethyl]pyrimidine-4-carboxamide?
The InChIKey is QAZDFNXZAHNDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(32)29-22-23-30-27(33)25-20-21-28-24-31-25/h3-4,6-7,9-10,12-13,15-16,20-21,24H,2,5,8,11,14,17-19,22-23H2,1H3,(H,29,32)(H,30,33).
What are the key properties of N-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethyl]pyrimidine-4-carboxamide?
N-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethyl]pyrimidine-4-carboxamide has a molecular weight of 450.63 g/mol, XLogP of 5.24, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 123694479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).