[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 3,4-difluorobenzoate

C22H28F2N4O5 — CID 30307006

IUPAC[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 3,4-difluorobenzoate
SMILESCCCCCN(C(=O)COC(=O)c1ccc(F)c(F)c1)c1c(N)n(CCCC)c(=O)[nH]c1=O
InChIInChI=1S/C22H28F2N4O5/c1-3-5-7-11-27(18-19(25)28(10-6-4-2)22(32)26-20(18)30)17(29)13-33-21(31)14-8-9-15(23)16(24)12-14/h8-9,12H,3-7,10-11,13,25H2,1-2H3,(H,26,30,32)
InChIKeySEKUKIXQMNEWEC-UHFFFAOYSA-N
MW466.49 g/mol
LogP2.58
Rot. Bonds11

About [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 3,4-difluorobenzoate

[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 3,4-difluorobenzoate (PubChem CID 30307006) has the molecular formula C22H28F2N4O5 and a molecular weight of 466.49 g/mol. Its IUPAC name is [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 3,4-difluorobenzoate.

Molecular Properties

Compound Name[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 3,4-difluorobenzoate
PubChem CID30307006
Molecular FormulaC22H28F2N4O5
Molecular Weight466.49 g/mol
Exact Mass466.20
IUPAC Name[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 3,4-difluorobenzoate
SMILESCCCCCN(C(=O)COC(=O)c1ccc(F)c(F)c1)c1c(N)n(CCCC)c(=O)[nH]c1=O
InChIInChI=1S/C22H28F2N4O5/c1-3-5-7-11-27(18-19(25)28(10-6-4-2)22(32)26-20(18)30)17(29)13-33-21(31)14-8-9-15(23)16(24)12-14/h8-9,12H,3-7,10-11,13,25H2,1-2H3,(H,26,30,32)
InChIKeySEKUKIXQMNEWEC-UHFFFAOYSA-N
XLogP2.58
TPSA127.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 3,4-difluorobenzoate with MolForge

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Launch Full Analysis

Related Compounds

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3,4-difluorobenzamide
CID 30434613
[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 9290627
[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 4-bromobenzoate
CID 2650940
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(2,5-dichlorophenoxy)-N-pentylacetamide
CID 24562984
[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 4-butylbenzoate
CID 43018169
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-(3,4-difluorophenyl)sulfanylacetamide
CID 27653302
[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 4-cyanobenzoate
CID 16522673
[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate
CID 16526042
[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-(difluoromethoxy)benzoate
CID 27879371
[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 1,5-dimethylpyrrole-2-carboxylate
CID 38866104
[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 16506037
[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 1-methylpyrazole-4-carboxylate
CID 16575793

Frequently Asked Questions

What is the IUPAC name of [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 3,4-difluorobenzoate?
The IUPAC name of [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 3,4-difluorobenzoate (CID 30307006) is [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 3,4-difluorobenzoate.
What is the SMILES notation for [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 3,4-difluorobenzoate?
The canonical SMILES for [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 3,4-difluorobenzoate is CCCCCN(C(=O)COC(=O)c1ccc(F)c(F)c1)c1c(N)n(CCCC)c(=O)[nH]c1=O.
What is the InChIKey of [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 3,4-difluorobenzoate?
The InChIKey is SEKUKIXQMNEWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F2N4O5/c1-3-5-7-11-27(18-19(25)28(10-6-4-2)22(32)26-20(18)30)17(29)13-33-21(31)14-8-9-15(23)16(24)12-14/h8-9,12H,3-7,10-11,13,25H2,1-2H3,(H,26,30,32).
What are the key properties of [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 3,4-difluorobenzoate?
[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 3,4-difluorobenzoate has a molecular weight of 466.49 g/mol, XLogP of 2.58, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 3,4-difluorobenzoate is sourced from PubChem (CID 30307006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).