1-octyl-N-[8-[(1-octyl-2,4-dioxopyrimidine-5-carbonyl)amino]octyl]-2,4-dioxopyrimidine-5-carboxamide

C34H56N6O6 — CID 25186285

IUPAC1-octyl-N-[8-[(1-octyl-2,4-dioxopyrimidine-5-carbonyl)amino]octyl]-2,4-dioxopyrimidine-5-carboxamide
SMILESCCCCCCCCn1cc(C(=O)NCCCCCCCCNC(=O)c2cn(CCCCCCCC)c(=O)[nH]c2=O)c(=O)[nH]c1=O
InChIInChI=1S/C34H56N6O6/c1-3-5-7-9-15-19-23-39-25-27(31(43)37-33(39)45)29(41)35-21-17-13-11-12-14-18-22-36-30(42)28-26-40(34(46)38-32(28)44)24-20-16-10-8-6-4-2/h25-26H,3-24H2,1-2H3,(H,35,41)(H,36,42)(H,37,43,45)(H,38,44,46)
InChIKeyPTANZCOJWPLIQY-UHFFFAOYSA-N
MW644.86 g/mol
LogP4.61
Rot. Bonds25

About 1-octyl-N-[8-[(1-octyl-2,4-dioxopyrimidine-5-carbonyl)amino]octyl]-2,4-dioxopyrimidine-5-carboxamide

1-octyl-N-[8-[(1-octyl-2,4-dioxopyrimidine-5-carbonyl)amino]octyl]-2,4-dioxopyrimidine-5-carboxamide (PubChem CID 25186285) has the molecular formula C34H56N6O6 and a molecular weight of 644.86 g/mol. Its IUPAC name is 1-octyl-N-[8-[(1-octyl-2,4-dioxopyrimidine-5-carbonyl)amino]octyl]-2,4-dioxopyrimidine-5-carboxamide.

Molecular Properties

Compound Name1-octyl-N-[8-[(1-octyl-2,4-dioxopyrimidine-5-carbonyl)amino]octyl]-2,4-dioxopyrimidine-5-carboxamide
PubChem CID25186285
Molecular FormulaC34H56N6O6
Molecular Weight644.86 g/mol
Exact Mass644.43
IUPAC Name1-octyl-N-[8-[(1-octyl-2,4-dioxopyrimidine-5-carbonyl)amino]octyl]-2,4-dioxopyrimidine-5-carboxamide
SMILESCCCCCCCCn1cc(C(=O)NCCCCCCCCNC(=O)c2cn(CCCCCCCC)c(=O)[nH]c2=O)c(=O)[nH]c1=O
InChIInChI=1S/C34H56N6O6/c1-3-5-7-9-15-19-23-39-25-27(31(43)37-33(39)45)29(41)35-21-17-13-11-12-14-18-22-36-30(42)28-26-40(34(46)38-32(28)44)24-20-16-10-8-6-4-2/h25-26H,3-24H2,1-2H3,(H,35,41)(H,36,42)(H,37,43,45)(H,38,44,46)
InChIKeyPTANZCOJWPLIQY-UHFFFAOYSA-N
XLogP4.61
TPSA167.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.86
LogP ≤ 54.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-octyl-N-[8-[(1-octyl-2,4-dioxopyrimidine-5-carbonyl)amino]octyl]-2,4-dioxopyrimidine-5-carboxamide?
The IUPAC name of 1-octyl-N-[8-[(1-octyl-2,4-dioxopyrimidine-5-carbonyl)amino]octyl]-2,4-dioxopyrimidine-5-carboxamide (CID 25186285) is 1-octyl-N-[8-[(1-octyl-2,4-dioxopyrimidine-5-carbonyl)amino]octyl]-2,4-dioxopyrimidine-5-carboxamide.
What is the SMILES notation for 1-octyl-N-[8-[(1-octyl-2,4-dioxopyrimidine-5-carbonyl)amino]octyl]-2,4-dioxopyrimidine-5-carboxamide?
The canonical SMILES for 1-octyl-N-[8-[(1-octyl-2,4-dioxopyrimidine-5-carbonyl)amino]octyl]-2,4-dioxopyrimidine-5-carboxamide is CCCCCCCCn1cc(C(=O)NCCCCCCCCNC(=O)c2cn(CCCCCCCC)c(=O)[nH]c2=O)c(=O)[nH]c1=O.
What is the InChIKey of 1-octyl-N-[8-[(1-octyl-2,4-dioxopyrimidine-5-carbonyl)amino]octyl]-2,4-dioxopyrimidine-5-carboxamide?
The InChIKey is PTANZCOJWPLIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H56N6O6/c1-3-5-7-9-15-19-23-39-25-27(31(43)37-33(39)45)29(41)35-21-17-13-11-12-14-18-22-36-30(42)28-26-40(34(46)38-32(28)44)24-20-16-10-8-6-4-2/h25-26H,3-24H2,1-2H3,(H,35,41)(H,36,42)(H,37,43,45)(H,38,44,46).
What are the key properties of 1-octyl-N-[8-[(1-octyl-2,4-dioxopyrimidine-5-carbonyl)amino]octyl]-2,4-dioxopyrimidine-5-carboxamide?
1-octyl-N-[8-[(1-octyl-2,4-dioxopyrimidine-5-carbonyl)amino]octyl]-2,4-dioxopyrimidine-5-carboxamide has a molecular weight of 644.86 g/mol, XLogP of 4.61, 25 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octyl-N-[8-[(1-octyl-2,4-dioxopyrimidine-5-carbonyl)amino]octyl]-2,4-dioxopyrimidine-5-carboxamide is sourced from PubChem (CID 25186285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).