4-[3-[bis(8-oxooctyl)amino]propylamino]pyrimidine-2-carbonitrile;9-methoxyheptadecane;3-methoxyundecane

C54H103N5O4 — CID 170755057

IUPAC4-[3-[bis(8-oxooctyl)amino]propylamino]pyrimidine-2-carbonitrile;9-methoxyheptadecane;3-methoxyundecane
SMILESCCCCCCCCC(CC)OC.CCCCCCCCC(CCCCCCCC)OC.N#Cc1nccc(NCCCN(CCCCCCCC=O)CCCCCCCC=O)n1
InChIInChI=1S/C24H39N5O2.C18H38O.C12H26O/c25-22-24-27-16-14-23(28-24)26-15-13-19-29(17-9-5-1-3-7-11-20-30)18-10-6-2-4-8-12-21-31;1-4-6-8-10-12-14-16-18(19-3)17-15-13-11-9-7-5-2;1-4-6-7-8-9-10-11-12(5-2)13-3/h14,16,20-21H,1-13,15,17-19H2,(H,26,27,28);18H,4-17H2,1-3H3;12H,4-11H2,1-3H3
InChIKeyMQUYYIFGOKBATC-UHFFFAOYSA-N
MW886.45 g/mol
LogP15.20
Rot. Bonds45

About 4-[3-[bis(8-oxooctyl)amino]propylamino]pyrimidine-2-carbonitrile;9-methoxyheptadecane;3-methoxyundecane

4-[3-[bis(8-oxooctyl)amino]propylamino]pyrimidine-2-carbonitrile;9-methoxyheptadecane;3-methoxyundecane (PubChem CID 170755057) has the molecular formula C54H103N5O4 and a molecular weight of 886.45 g/mol. Its IUPAC name is 4-[3-[bis(8-oxooctyl)amino]propylamino]pyrimidine-2-carbonitrile;9-methoxyheptadecane;3-methoxyundecane.

Molecular Properties

Compound Name4-[3-[bis(8-oxooctyl)amino]propylamino]pyrimidine-2-carbonitrile;9-methoxyheptadecane;3-methoxyundecane
PubChem CID170755057
Molecular FormulaC54H103N5O4
Molecular Weight886.45 g/mol
Exact Mass885.80
IUPAC Name4-[3-[bis(8-oxooctyl)amino]propylamino]pyrimidine-2-carbonitrile;9-methoxyheptadecane;3-methoxyundecane
SMILESCCCCCCCCC(CC)OC.CCCCCCCCC(CCCCCCCC)OC.N#Cc1nccc(NCCCN(CCCCCCCC=O)CCCCCCCC=O)n1
InChIInChI=1S/C24H39N5O2.C18H38O.C12H26O/c25-22-24-27-16-14-23(28-24)26-15-13-19-29(17-9-5-1-3-7-11-20-30)18-10-6-2-4-8-12-21-31;1-4-6-8-10-12-14-16-18(19-3)17-15-13-11-9-7-5-2;1-4-6-7-8-9-10-11-12(5-2)13-3/h14,16,20-21H,1-13,15,17-19H2,(H,26,27,28);18H,4-17H2,1-3H3;12H,4-11H2,1-3H3
InChIKeyMQUYYIFGOKBATC-UHFFFAOYSA-N
XLogP15.20
TPSA117.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds45
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500886.45
LogP ≤ 515.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[3-[bis(8-oxooctyl)amino]propylamino]pyrimidine-2-carbonitrile;9-methoxyheptadecane;3-methoxyundecane with MolForge

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Related Compounds

9-methoxyheptadecane;3-methoxyundecane;8-[3-[[3-(methylamino)-4-pyridinyl]amino]propyl-(8-oxooctyl)amino]octanal
CID 156710116
8-[3-aminopropyl(8-oxooctyl)amino]octanal;9-methoxyheptadecane;3-methoxyundecane
CID 156709958
heptadecan-9-yl 8-[8-oxooctyl-[3-[(6-oxo-1H-pyrimidin-4-yl)amino]propyl]amino]octanoate
CID 168924434
9-methoxyheptadecane;undecan-3-yl 8-[3-(1,2-oxazol-3-ylmethylsulfanylamino)propyl-(8-oxooctyl)amino]octanoate
CID 156710179
formic acid;8-[2-hydroxyethyl(9-methyltetradecyl)amino]octanal;9-methoxyheptadecane
CID 170754942
decan-5-yl 8-[2-hydroxyethyl(8-oxooctyl)amino]octanoate;ethane;3-methoxyheptane;propane
CID 177063063
ethane;9-methoxyheptadecane;2-methylnonyl 8-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-(8-oxooctyl)amino]octanoate
CID 177064223
5-(2-methoxyethyl)nonane;8-[3-(2-methoxyethylsulfanylamino)propyl-(8-oxooctyl)amino]octanal;9-methoxyheptadecane
CID 170754994
heptadecan-9-yl 8-[3-[(N-acetyl-N'-methylcarbamimidoyl)amino]propyl-(8-oxooctyl)amino]octanoate;3-methoxyundecane
CID 177193961
5-(didecylamino)pentanal
CID 162037939
[1-azanidylidene-3-[3-[bis(8-oxooctyl)amino]propylimino]-3-(hydroxyamino)-1-(methylamino)propan-2-ylidene]niobium;9-methoxyheptadecane;3-methoxyundecane
CID 171538961
9-methoxyheptadecane;undecan-3-yl 8-[3-(ethylaminosulfanyl)propyl-(8-oxooctyl)amino]octanoate
CID 156710094

Frequently Asked Questions

What is the IUPAC name of 4-[3-[bis(8-oxooctyl)amino]propylamino]pyrimidine-2-carbonitrile;9-methoxyheptadecane;3-methoxyundecane?
The IUPAC name of 4-[3-[bis(8-oxooctyl)amino]propylamino]pyrimidine-2-carbonitrile;9-methoxyheptadecane;3-methoxyundecane (CID 170755057) is 4-[3-[bis(8-oxooctyl)amino]propylamino]pyrimidine-2-carbonitrile;9-methoxyheptadecane;3-methoxyundecane.
What is the SMILES notation for 4-[3-[bis(8-oxooctyl)amino]propylamino]pyrimidine-2-carbonitrile;9-methoxyheptadecane;3-methoxyundecane?
The canonical SMILES for 4-[3-[bis(8-oxooctyl)amino]propylamino]pyrimidine-2-carbonitrile;9-methoxyheptadecane;3-methoxyundecane is CCCCCCCCC(CC)OC.CCCCCCCCC(CCCCCCCC)OC.N#Cc1nccc(NCCCN(CCCCCCCC=O)CCCCCCCC=O)n1.
What is the InChIKey of 4-[3-[bis(8-oxooctyl)amino]propylamino]pyrimidine-2-carbonitrile;9-methoxyheptadecane;3-methoxyundecane?
The InChIKey is MQUYYIFGOKBATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N5O2.C18H38O.C12H26O/c25-22-24-27-16-14-23(28-24)26-15-13-19-29(17-9-5-1-3-7-11-20-30)18-10-6-2-4-8-12-21-31;1-4-6-8-10-12-14-16-18(19-3)17-15-13-11-9-7-5-2;1-4-6-7-8-9-10-11-12(5-2)13-3/h14,16,20-21H,1-13,15,17-19H2,(H,26,27,28);18H,4-17H2,1-3H3;12H,4-11H2,1-3H3.
What are the key properties of 4-[3-[bis(8-oxooctyl)amino]propylamino]pyrimidine-2-carbonitrile;9-methoxyheptadecane;3-methoxyundecane?
4-[3-[bis(8-oxooctyl)amino]propylamino]pyrimidine-2-carbonitrile;9-methoxyheptadecane;3-methoxyundecane has a molecular weight of 886.45 g/mol, XLogP of 15.20, 45 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[bis(8-oxooctyl)amino]propylamino]pyrimidine-2-carbonitrile;9-methoxyheptadecane;3-methoxyundecane is sourced from PubChem (CID 170755057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).