N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-ethylacetamide

C25H35N5O5 — CID 47094457

IUPACN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-ethylacetamide
SMILESCCCCn1c(N)c(N(CC)C(=O)CN2CCCC2c2ccc3c(c2)OCCCO3)c(=O)[nH]c1=O
InChIInChI=1S/C25H35N5O5/c1-3-5-12-30-23(26)22(24(32)27-25(30)33)29(4-2)21(31)16-28-11-6-8-18(28)17-9-10-19-20(15-17)35-14-7-13-34-19/h9-10,15,18H,3-8,11-14,16,26H2,1-2H3,(H,27,32,33)
InChIKeyCBZMSLMJYPQMEE-UHFFFAOYSA-N
MW485.59 g/mol
LogP2.27
Rot. Bonds8

About N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-ethylacetamide

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-ethylacetamide (PubChem CID 47094457) has the molecular formula C25H35N5O5 and a molecular weight of 485.59 g/mol. Its IUPAC name is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-ethylacetamide.

Molecular Properties

Compound NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-ethylacetamide
PubChem CID47094457
Molecular FormulaC25H35N5O5
Molecular Weight485.59 g/mol
Exact Mass485.26
IUPAC NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-ethylacetamide
SMILESCCCCn1c(N)c(N(CC)C(=O)CN2CCCC2c2ccc3c(c2)OCCCO3)c(=O)[nH]c1=O
InChIInChI=1S/C25H35N5O5/c1-3-5-12-30-23(26)22(24(32)27-25(30)33)29(4-2)21(31)16-28-11-6-8-18(28)17-9-10-19-20(15-17)35-14-7-13-34-19/h9-10,15,18H,3-8,11-14,16,26H2,1-2H3,(H,27,32,33)
InChIKeyCBZMSLMJYPQMEE-UHFFFAOYSA-N
XLogP2.27
TPSA122.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-ethylacetamide
CID 41312497
N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]acetamide
CID 86953435
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-ethyl-N-phenylacetamide
CID 47014042
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(4-benzylpiperazin-1-yl)-N-ethylacetamide
CID 43012919
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-ethylacetamide
CID 17410782
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 55409523
[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] cyclopentanecarboxylate
CID 9202121
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 8615527
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 43012479
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-[(2S)-2-methylpiperidin-1-ium-1-yl]acetamide
CID 8623067
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-methyl-N-propan-2-ylacetamide
CID 86908492
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]acetamide
CID 8680820

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-ethylacetamide?
The IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-ethylacetamide (CID 47094457) is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-ethylacetamide.
What is the SMILES notation for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-ethylacetamide?
The canonical SMILES for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-ethylacetamide is CCCCn1c(N)c(N(CC)C(=O)CN2CCCC2c2ccc3c(c2)OCCCO3)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-ethylacetamide?
The InChIKey is CBZMSLMJYPQMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O5/c1-3-5-12-30-23(26)22(24(32)27-25(30)33)29(4-2)21(31)16-28-11-6-8-18(28)17-9-10-19-20(15-17)35-14-7-13-34-19/h9-10,15,18H,3-8,11-14,16,26H2,1-2H3,(H,27,32,33).
What are the key properties of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-ethylacetamide?
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-ethylacetamide has a molecular weight of 485.59 g/mol, XLogP of 2.27, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-ethylacetamide is sourced from PubChem (CID 47094457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).