1-octyl-N-[7-[(1-octyl-2,4-dioxopyrimidine-5-carbonyl)amino]heptyl]-2,4-dioxopyrimidine-5-carboxamide

C33H54N6O6 — CID 25186012

IUPAC1-octyl-N-[7-[(1-octyl-2,4-dioxopyrimidine-5-carbonyl)amino]heptyl]-2,4-dioxopyrimidine-5-carboxamide
SMILESCCCCCCCCn1cc(C(=O)NCCCCCCCNC(=O)c2cn(CCCCCCCC)c(=O)[nH]c2=O)c(=O)[nH]c1=O
InChIInChI=1S/C33H54N6O6/c1-3-5-7-9-14-18-22-38-24-26(30(42)36-32(38)44)28(40)34-20-16-12-11-13-17-21-35-29(41)27-25-39(33(45)37-31(27)43)23-19-15-10-8-6-4-2/h24-25H,3-23H2,1-2H3,(H,34,40)(H,35,41)(H,36,42,44)(H,37,43,45)
InChIKeyIWVMQZZSXBYROL-UHFFFAOYSA-N
MW630.83 g/mol
LogP4.22
Rot. Bonds24

About 1-octyl-N-[7-[(1-octyl-2,4-dioxopyrimidine-5-carbonyl)amino]heptyl]-2,4-dioxopyrimidine-5-carboxamide

1-octyl-N-[7-[(1-octyl-2,4-dioxopyrimidine-5-carbonyl)amino]heptyl]-2,4-dioxopyrimidine-5-carboxamide (PubChem CID 25186012) has the molecular formula C33H54N6O6 and a molecular weight of 630.83 g/mol. Its IUPAC name is 1-octyl-N-[7-[(1-octyl-2,4-dioxopyrimidine-5-carbonyl)amino]heptyl]-2,4-dioxopyrimidine-5-carboxamide.

Molecular Properties

Compound Name1-octyl-N-[7-[(1-octyl-2,4-dioxopyrimidine-5-carbonyl)amino]heptyl]-2,4-dioxopyrimidine-5-carboxamide
PubChem CID25186012
Molecular FormulaC33H54N6O6
Molecular Weight630.83 g/mol
Exact Mass630.41
IUPAC Name1-octyl-N-[7-[(1-octyl-2,4-dioxopyrimidine-5-carbonyl)amino]heptyl]-2,4-dioxopyrimidine-5-carboxamide
SMILESCCCCCCCCn1cc(C(=O)NCCCCCCCNC(=O)c2cn(CCCCCCCC)c(=O)[nH]c2=O)c(=O)[nH]c1=O
InChIInChI=1S/C33H54N6O6/c1-3-5-7-9-14-18-22-38-24-26(30(42)36-32(38)44)28(40)34-20-16-12-11-13-17-21-35-29(41)27-25-39(33(45)37-31(27)43)23-19-15-10-8-6-4-2/h24-25H,3-23H2,1-2H3,(H,34,40)(H,35,41)(H,36,42,44)(H,37,43,45)
InChIKeyIWVMQZZSXBYROL-UHFFFAOYSA-N
XLogP4.22
TPSA167.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.83
LogP ≤ 54.22
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-[7-[(1-octyl-2,4-dioxopyrimidine-5-carbonyl)amino]heptyl]-2,4-dioxopyrimidine-5-carboxamide?
The IUPAC name of 1-octyl-N-[7-[(1-octyl-2,4-dioxopyrimidine-5-carbonyl)amino]heptyl]-2,4-dioxopyrimidine-5-carboxamide (CID 25186012) is 1-octyl-N-[7-[(1-octyl-2,4-dioxopyrimidine-5-carbonyl)amino]heptyl]-2,4-dioxopyrimidine-5-carboxamide.
What is the SMILES notation for 1-octyl-N-[7-[(1-octyl-2,4-dioxopyrimidine-5-carbonyl)amino]heptyl]-2,4-dioxopyrimidine-5-carboxamide?
The canonical SMILES for 1-octyl-N-[7-[(1-octyl-2,4-dioxopyrimidine-5-carbonyl)amino]heptyl]-2,4-dioxopyrimidine-5-carboxamide is CCCCCCCCn1cc(C(=O)NCCCCCCCNC(=O)c2cn(CCCCCCCC)c(=O)[nH]c2=O)c(=O)[nH]c1=O.
What is the InChIKey of 1-octyl-N-[7-[(1-octyl-2,4-dioxopyrimidine-5-carbonyl)amino]heptyl]-2,4-dioxopyrimidine-5-carboxamide?
The InChIKey is IWVMQZZSXBYROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H54N6O6/c1-3-5-7-9-14-18-22-38-24-26(30(42)36-32(38)44)28(40)34-20-16-12-11-13-17-21-35-29(41)27-25-39(33(45)37-31(27)43)23-19-15-10-8-6-4-2/h24-25H,3-23H2,1-2H3,(H,34,40)(H,35,41)(H,36,42,44)(H,37,43,45).
What are the key properties of 1-octyl-N-[7-[(1-octyl-2,4-dioxopyrimidine-5-carbonyl)amino]heptyl]-2,4-dioxopyrimidine-5-carboxamide?
1-octyl-N-[7-[(1-octyl-2,4-dioxopyrimidine-5-carbonyl)amino]heptyl]-2,4-dioxopyrimidine-5-carboxamide has a molecular weight of 630.83 g/mol, XLogP of 4.22, 24 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octyl-N-[7-[(1-octyl-2,4-dioxopyrimidine-5-carbonyl)amino]heptyl]-2,4-dioxopyrimidine-5-carboxamide is sourced from PubChem (CID 25186012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).