[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-(difluoromethoxy)benzoate

C21H26F2N4O7 — CID 27879371

IUPAC[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-(difluoromethoxy)benzoate
SMILESCCCCn1c(N)c(N(CCOC)C(=O)COC(=O)c2cccc(OC(F)F)c2)c(=O)[nH]c1=O
InChIInChI=1S/C21H26F2N4O7/c1-3-4-8-27-17(24)16(18(29)25-21(27)31)26(9-10-32-2)15(28)12-33-19(30)13-6-5-7-14(11-13)34-20(22)23/h5-7,11,20H,3-4,8-10,12,24H2,1-2H3,(H,25,29,31)
InChIKeyNORIJGCPPBKMRP-UHFFFAOYSA-N
MW484.46 g/mol
LogP1.36
Rot. Bonds12

About [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-(difluoromethoxy)benzoate

[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-(difluoromethoxy)benzoate (PubChem CID 27879371) has the molecular formula C21H26F2N4O7 and a molecular weight of 484.46 g/mol. Its IUPAC name is [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-(difluoromethoxy)benzoate.

Molecular Properties

Compound Name[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-(difluoromethoxy)benzoate
PubChem CID27879371
Molecular FormulaC21H26F2N4O7
Molecular Weight484.46 g/mol
Exact Mass484.18
IUPAC Name[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-(difluoromethoxy)benzoate
SMILESCCCCn1c(N)c(N(CCOC)C(=O)COC(=O)c2cccc(OC(F)F)c2)c(=O)[nH]c1=O
InChIInChI=1S/C21H26F2N4O7/c1-3-4-8-27-17(24)16(18(29)25-21(27)31)26(9-10-32-2)15(28)12-33-19(30)13-6-5-7-14(11-13)34-20(22)23/h5-7,11,20H,3-4,8-10,12,24H2,1-2H3,(H,25,29,31)
InChIKeyNORIJGCPPBKMRP-UHFFFAOYSA-N
XLogP1.36
TPSA145.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.46
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Launch Full Analysis

Related Compounds

[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 43032737
[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 3,4-difluorobenzoate
CID 30307006
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2-(3-methylphenoxy)propanamide
CID 16550127
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(2-fluorophenoxy)-N-(2-methoxyethyl)acetamide
CID 7505925
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(dimethylamino)-N-(2-methoxyethyl)benzamide
CID 26186064
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2-(2,2,2-trifluoroethoxy)acetamide
CID 55488790
[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-thiophen-2-ylacetate
CID 18290339
[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 9290627
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2-(2-methylpyridin-1-ium-1-yl)acetamide
CID 8717753
[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 40925211
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 42989497
[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate
CID 24687834

Frequently Asked Questions

What is the IUPAC name of [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-(difluoromethoxy)benzoate?
The IUPAC name of [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-(difluoromethoxy)benzoate (CID 27879371) is [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-(difluoromethoxy)benzoate.
What is the SMILES notation for [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-(difluoromethoxy)benzoate?
The canonical SMILES for [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-(difluoromethoxy)benzoate is CCCCn1c(N)c(N(CCOC)C(=O)COC(=O)c2cccc(OC(F)F)c2)c(=O)[nH]c1=O.
What is the InChIKey of [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-(difluoromethoxy)benzoate?
The InChIKey is NORIJGCPPBKMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N4O7/c1-3-4-8-27-17(24)16(18(29)25-21(27)31)26(9-10-32-2)15(28)12-33-19(30)13-6-5-7-14(11-13)34-20(22)23/h5-7,11,20H,3-4,8-10,12,24H2,1-2H3,(H,25,29,31).
What are the key properties of [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-(difluoromethoxy)benzoate?
[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-(difluoromethoxy)benzoate has a molecular weight of 484.46 g/mol, XLogP of 1.36, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-(difluoromethoxy)benzoate is sourced from PubChem (CID 27879371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).