(2-cyanophenyl)methyl 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate

C25H33N5O5 — CID 42987784

IUPAC(2-cyanophenyl)methyl 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate
SMILESCCCCCN(C(=O)CCC(=O)OCc1ccccc1C#N)c1c(N)n(CCCC)c(=O)[nH]c1=O
InChIInChI=1S/C25H33N5O5/c1-3-5-9-15-29(22-23(27)30(14-6-4-2)25(34)28-24(22)33)20(31)12-13-21(32)35-17-19-11-8-7-10-18(19)16-26/h7-8,10-11H,3-6,9,12-15,17,27H2,1-2H3,(H,28,33,34)
InChIKeyJVMQGFKYYKGRQQ-UHFFFAOYSA-N
MW483.57 g/mol
LogP2.84
Rot. Bonds13

About (2-cyanophenyl)methyl 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate

(2-cyanophenyl)methyl 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate (PubChem CID 42987784) has the molecular formula C25H33N5O5 and a molecular weight of 483.57 g/mol. Its IUPAC name is (2-cyanophenyl)methyl 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate.

Molecular Properties

Compound Name(2-cyanophenyl)methyl 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate
PubChem CID42987784
Molecular FormulaC25H33N5O5
Molecular Weight483.57 g/mol
Exact Mass483.25
IUPAC Name(2-cyanophenyl)methyl 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate
SMILESCCCCCN(C(=O)CCC(=O)OCc1ccccc1C#N)c1c(N)n(CCCC)c(=O)[nH]c1=O
InChIInChI=1S/C25H33N5O5/c1-3-5-9-15-29(22-23(27)30(14-6-4-2)25(34)28-24(22)33)20(31)12-13-21(32)35-17-19-11-8-7-10-18(19)16-26/h7-8,10-11H,3-6,9,12-15,17,27H2,1-2H3,(H,28,33,34)
InChIKeyJVMQGFKYYKGRQQ-UHFFFAOYSA-N
XLogP2.84
TPSA151.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2-cyanophenyl)methyl 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate with MolForge

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Launch Full Analysis

Related Compounds

benzyl 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate
CID 42987801
(4-methylphenyl)methyl 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate
CID 42987782
butyl 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate
CID 35539392
(4-tert-butylphenyl)methyl 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate
CID 24818095
[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 3-(2-chlorophenyl)propanoate
CID 29323013
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate
CID 42987792
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3-(2-oxo-3-propylbenzimidazol-1-yl)propanamide
CID 27283033
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butylpentanamide
CID 31491993
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-4-(4-methylphenoxy)-N-pentylbutanamide
CID 26205772
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(2-methoxyphenyl)-N-propylacetamide
CID 8839015
[1-(cyclopropylamino)-1-oxopropan-2-yl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate
CID 42987795
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3,4-dimethylphenoxy)-N-pentylpropanamide
CID 55573828

Frequently Asked Questions

What is the IUPAC name of (2-cyanophenyl)methyl 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate?
The IUPAC name of (2-cyanophenyl)methyl 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate (CID 42987784) is (2-cyanophenyl)methyl 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate.
What is the SMILES notation for (2-cyanophenyl)methyl 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate?
The canonical SMILES for (2-cyanophenyl)methyl 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate is CCCCCN(C(=O)CCC(=O)OCc1ccccc1C#N)c1c(N)n(CCCC)c(=O)[nH]c1=O.
What is the InChIKey of (2-cyanophenyl)methyl 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate?
The InChIKey is JVMQGFKYYKGRQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O5/c1-3-5-9-15-29(22-23(27)30(14-6-4-2)25(34)28-24(22)33)20(31)12-13-21(32)35-17-19-11-8-7-10-18(19)16-26/h7-8,10-11H,3-6,9,12-15,17,27H2,1-2H3,(H,28,33,34).
What are the key properties of (2-cyanophenyl)methyl 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate?
(2-cyanophenyl)methyl 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate has a molecular weight of 483.57 g/mol, XLogP of 2.84, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyanophenyl)methyl 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate is sourced from PubChem (CID 42987784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).