4-[3-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-hydroxypropoxy]benzonitrile

C20H27N5O4 — CID 55498249

IUPAC4-[3-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-hydroxypropoxy]benzonitrile
SMILESCCCCn1c(N)c(N(CC)CC(O)COc2ccc(C#N)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C20H27N5O4/c1-3-5-10-25-18(22)17(19(27)23-20(25)28)24(4-2)12-15(26)13-29-16-8-6-14(11-21)7-9-16/h6-9,15,26H,3-5,10,12-13,22H2,1-2H3,(H,23,27,28)
InChIKeyIGEITTKSEOFPDO-UHFFFAOYSA-N
MW401.47 g/mol
LogP1.06
Rot. Bonds10

About 4-[3-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-hydroxypropoxy]benzonitrile

4-[3-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-hydroxypropoxy]benzonitrile (PubChem CID 55498249) has the molecular formula C20H27N5O4 and a molecular weight of 401.47 g/mol. Its IUPAC name is 4-[3-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-hydroxypropoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-hydroxypropoxy]benzonitrile
PubChem CID55498249
Molecular FormulaC20H27N5O4
Molecular Weight401.47 g/mol
Exact Mass401.21
IUPAC Name4-[3-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-hydroxypropoxy]benzonitrile
SMILESCCCCn1c(N)c(N(CC)CC(O)COc2ccc(C#N)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C20H27N5O4/c1-3-5-10-25-18(22)17(19(27)23-20(25)28)24(4-2)12-15(26)13-29-16-8-6-14(11-21)7-9-16/h6-9,15,26H,3-5,10,12-13,22H2,1-2H3,(H,23,27,28)
InChIKeyIGEITTKSEOFPDO-UHFFFAOYSA-N
XLogP1.06
TPSA137.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[3-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-hydroxypropoxy]benzonitrile with MolForge

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Related Compounds

6-amino-1-butyl-5-[[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-ethylamino]pyrimidine-2,4-dione
CID 78838901
3-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]methyl]-4-fluorobenzonitrile
CID 24595641
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(4-cyanophenoxy)-N-cyclopentylacetamide
CID 8839103
6-amino-1-butyl-5-[ethyl-[[4-(hydroxymethyl)phenyl]methyl]amino]pyrimidine-2,4-dione
CID 110009359
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methyl-4-propoxybenzamide
CID 26196356
[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 4-cyanobenzoate
CID 16522673
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(4-fluorophenoxy)-N,2-dimethylpropanamide
CID 86977286
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-(4-propanoylphenoxy)acetamide
CID 8918135
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3-phenoxypropanamide
CID 29310095
methyl 4-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethoxy]benzoate
CID 9019525
6-amino-1-butyl-5-[3-methylbutyl(prop-2-enyl)amino]pyrimidine-2,4-dione
CID 71943511
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-(4-cyanophenoxy)propanamide
CID 16548966

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-hydroxypropoxy]benzonitrile?
The IUPAC name of 4-[3-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-hydroxypropoxy]benzonitrile (CID 55498249) is 4-[3-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-hydroxypropoxy]benzonitrile.
What is the SMILES notation for 4-[3-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-hydroxypropoxy]benzonitrile?
The canonical SMILES for 4-[3-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-hydroxypropoxy]benzonitrile is CCCCn1c(N)c(N(CC)CC(O)COc2ccc(C#N)cc2)c(=O)[nH]c1=O.
What is the InChIKey of 4-[3-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-hydroxypropoxy]benzonitrile?
The InChIKey is IGEITTKSEOFPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O4/c1-3-5-10-25-18(22)17(19(27)23-20(25)28)24(4-2)12-15(26)13-29-16-8-6-14(11-21)7-9-16/h6-9,15,26H,3-5,10,12-13,22H2,1-2H3,(H,23,27,28).
What are the key properties of 4-[3-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-hydroxypropoxy]benzonitrile?
4-[3-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-hydroxypropoxy]benzonitrile has a molecular weight of 401.47 g/mol, XLogP of 1.06, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-hydroxypropoxy]benzonitrile is sourced from PubChem (CID 55498249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).