2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide

C20H27N5O5 — CID 41145000

IUPAC2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
SMILESCCCCn1c(N)c(N(C)CC(=O)NC[C@@H]2COc3ccccc3O2)c(=O)[nH]c1=O
InChIInChI=1S/C20H27N5O5/c1-3-4-9-25-18(21)17(19(27)23-20(25)28)24(2)11-16(26)22-10-13-12-29-14-7-5-6-8-15(14)30-13/h5-8,13H,3-4,9-12,21H2,1-2H3,(H,22,26)(H,23,27,28)/t13-/m1/s1
InChIKeyKMFWDCPILWUHDZ-CYBMUJFWSA-N
MW417.47 g/mol
LogP0.31
Rot. Bonds8

About 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide

2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide (PubChem CID 41145000) has the molecular formula C20H27N5O5 and a molecular weight of 417.47 g/mol. Its IUPAC name is 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
PubChem CID41145000
Molecular FormulaC20H27N5O5
Molecular Weight417.47 g/mol
Exact Mass417.20
IUPAC Name2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
SMILESCCCCn1c(N)c(N(C)CC(=O)NC[C@@H]2COc3ccccc3O2)c(=O)[nH]c1=O
InChIInChI=1S/C20H27N5O5/c1-3-4-9-25-18(21)17(19(27)23-20(25)28)24(2)11-16(26)22-10-13-12-29-14-7-5-6-8-15(14)30-13/h5-8,13H,3-4,9-12,21H2,1-2H3,(H,22,26)(H,23,27,28)/t13-/m1/s1
InChIKeyKMFWDCPILWUHDZ-CYBMUJFWSA-N
XLogP0.31
TPSA131.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide with MolForge

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Launch Full Analysis

Related Compounds

(3S)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 8918138
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-(1,2-diphenylethyl)acetamide
CID 55499880
2-[[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]acetyl]amino]-N-(2,4,6-trimethylphenyl)acetamide
CID 46673927
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 7334544
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2-methoxy-N-methylanilino)acetamide
CID 60505460
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,4,5-trioxo-3-propylimidazolidin-1-yl)acetamide
CID 9379896
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(propylamino)acetamide
CID 60687691
6-amino-1-butyl-5-[3-hydroxypropyl(methyl)amino]pyrimidine-2,4-dione
CID 47150405
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2,4-dioxo-1H-quinazolin-3-yl)propanamide
CID 51393482
1-butyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6-oxopyridazine-3-carboxamide
CID 51154813
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-(5-bromo-2-pyridinyl)acetamide
CID 55500431
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 2-(2,4-dioxoquinazolin-1-yl)acetate
CID 18205111

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide?
The IUPAC name of 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide (CID 41145000) is 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide.
What is the SMILES notation for 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide?
The canonical SMILES for 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide is CCCCn1c(N)c(N(C)CC(=O)NC[C@@H]2COc3ccccc3O2)c(=O)[nH]c1=O.
What is the InChIKey of 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide?
The InChIKey is KMFWDCPILWUHDZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H27N5O5/c1-3-4-9-25-18(21)17(19(27)23-20(25)28)24(2)11-16(26)22-10-13-12-29-14-7-5-6-8-15(14)30-13/h5-8,13H,3-4,9-12,21H2,1-2H3,(H,22,26)(H,23,27,28)/t13-/m1/s1.
What are the key properties of 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide?
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide has a molecular weight of 417.47 g/mol, XLogP of 0.31, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide is sourced from PubChem (CID 41145000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).