N-[[2-(cyclodecylamino)-4-cyclooctylpyrimidin-5-yl]methyl]cycloundecanecarboxamide

C35H60N4O — CID 155041748

IUPACN-[[2-(cyclodecylamino)-4-cyclooctylpyrimidin-5-yl]methyl]cycloundecanecarboxamide
SMILESO=C(NCc1cnc(NC2CCCCCCCCC2)nc1C1CCCCCCC1)C1CCCCCCCCCC1
InChIInChI=1S/C35H60N4O/c40-34(30-23-17-9-4-1-2-5-10-18-24-30)36-27-31-28-37-35(38-32-25-19-13-6-3-7-14-20-26-32)39-33(31)29-21-15-11-8-12-16-22-29/h28-30,32H,1-27H2,(H,36,40)(H,37,38,39)
InChIKeyIJZYAFBVFLQKKG-UHFFFAOYSA-N
MW552.89 g/mol
LogP9.76
Rot. Bonds6

About N-[[2-(cyclodecylamino)-4-cyclooctylpyrimidin-5-yl]methyl]cycloundecanecarboxamide

N-[[2-(cyclodecylamino)-4-cyclooctylpyrimidin-5-yl]methyl]cycloundecanecarboxamide (PubChem CID 155041748) has the molecular formula C35H60N4O and a molecular weight of 552.89 g/mol. Its IUPAC name is N-[[2-(cyclodecylamino)-4-cyclooctylpyrimidin-5-yl]methyl]cycloundecanecarboxamide.

Molecular Properties

Compound NameN-[[2-(cyclodecylamino)-4-cyclooctylpyrimidin-5-yl]methyl]cycloundecanecarboxamide
PubChem CID155041748
Molecular FormulaC35H60N4O
Molecular Weight552.89 g/mol
Exact Mass552.48
IUPAC NameN-[[2-(cyclodecylamino)-4-cyclooctylpyrimidin-5-yl]methyl]cycloundecanecarboxamide
SMILESO=C(NCc1cnc(NC2CCCCCCCCC2)nc1C1CCCCCCC1)C1CCCCCCCCCC1
InChIInChI=1S/C35H60N4O/c40-34(30-23-17-9-4-1-2-5-10-18-24-30)36-27-31-28-37-35(38-32-25-19-13-6-3-7-14-20-26-32)39-33(31)29-21-15-11-8-12-16-22-29/h28-30,32H,1-27H2,(H,36,40)(H,37,38,39)
InChIKeyIJZYAFBVFLQKKG-UHFFFAOYSA-N
XLogP9.76
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.89
LogP ≤ 59.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(cyclodecylamino)-4-cyclooctylpyrimidin-5-yl]methyl]cycloundecanecarboxamide?
The IUPAC name of N-[[2-(cyclodecylamino)-4-cyclooctylpyrimidin-5-yl]methyl]cycloundecanecarboxamide (CID 155041748) is N-[[2-(cyclodecylamino)-4-cyclooctylpyrimidin-5-yl]methyl]cycloundecanecarboxamide.
What is the SMILES notation for N-[[2-(cyclodecylamino)-4-cyclooctylpyrimidin-5-yl]methyl]cycloundecanecarboxamide?
The canonical SMILES for N-[[2-(cyclodecylamino)-4-cyclooctylpyrimidin-5-yl]methyl]cycloundecanecarboxamide is O=C(NCc1cnc(NC2CCCCCCCCC2)nc1C1CCCCCCC1)C1CCCCCCCCCC1.
What is the InChIKey of N-[[2-(cyclodecylamino)-4-cyclooctylpyrimidin-5-yl]methyl]cycloundecanecarboxamide?
The InChIKey is IJZYAFBVFLQKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H60N4O/c40-34(30-23-17-9-4-1-2-5-10-18-24-30)36-27-31-28-37-35(38-32-25-19-13-6-3-7-14-20-26-32)39-33(31)29-21-15-11-8-12-16-22-29/h28-30,32H,1-27H2,(H,36,40)(H,37,38,39).
What are the key properties of N-[[2-(cyclodecylamino)-4-cyclooctylpyrimidin-5-yl]methyl]cycloundecanecarboxamide?
N-[[2-(cyclodecylamino)-4-cyclooctylpyrimidin-5-yl]methyl]cycloundecanecarboxamide has a molecular weight of 552.89 g/mol, XLogP of 9.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(cyclodecylamino)-4-cyclooctylpyrimidin-5-yl]methyl]cycloundecanecarboxamide is sourced from PubChem (CID 155041748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).