N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C21H28N4O5 — CID 24982361

IUPACN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCCCCN(C(=O)c1ccc2c(c1)OCCO2)c1c(N)n(CCCC)c(=O)[nH]c1=O
InChIInChI=1S/C21H28N4O5/c1-3-5-9-24(17-18(22)25(10-6-4-2)21(28)23-19(17)26)20(27)14-7-8-15-16(13-14)30-12-11-29-15/h7-8,13H,3-6,9-12,22H2,1-2H3,(H,23,26,28)
InChIKeyBHXPKTDOGKZZLW-UHFFFAOYSA-N
MW416.48 g/mol
LogP2.14
Rot. Bonds8

About N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 24982361) has the molecular formula C21H28N4O5 and a molecular weight of 416.48 g/mol. Its IUPAC name is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID24982361
Molecular FormulaC21H28N4O5
Molecular Weight416.48 g/mol
Exact Mass416.21
IUPAC NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCCCCN(C(=O)c1ccc2c(c1)OCCO2)c1c(N)n(CCCC)c(=O)[nH]c1=O
InChIInChI=1S/C21H28N4O5/c1-3-5-9-24(17-18(22)25(10-6-4-2)21(28)23-19(17)26)20(27)14-7-8-15-16(13-14)30-12-11-29-15/h7-8,13H,3-6,9-12,22H2,1-2H3,(H,23,26,28)
InChIKeyBHXPKTDOGKZZLW-UHFFFAOYSA-N
XLogP2.14
TPSA119.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Itopride
CID 3792
Pha-568487
CID 9932000
CX-546
CID 2890
N-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 8001903
N-benzyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 718621
N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-[(3,4-dimethoxyphenyl)formamido]acetamide
CID 23644770
N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 59052372
N-[(2S)-1-[[benzyl(cyano)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 59052373
N-[(2S)-1-[[cyano(3-phenylpropyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 59052511
N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 59052666
N-[(2S)-1-[[benzyl(cyano)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 59052667
N-[(2S)-1-[[cyano(2-phenylethyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 59052668

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 24982361) is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide is CCCCN(C(=O)c1ccc2c(c1)OCCO2)c1c(N)n(CCCC)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is BHXPKTDOGKZZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O5/c1-3-5-9-24(17-18(22)25(10-6-4-2)21(28)23-19(17)26)20(27)14-7-8-15-16(13-14)30-12-11-29-15/h7-8,13H,3-6,9-12,22H2,1-2H3,(H,23,26,28).
What are the key properties of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 416.48 g/mol, XLogP of 2.14, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 24982361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).