N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-(4-cyanophenoxy)propanamide

C25H27N5O4 — CID 16548966

IUPACN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-(4-cyanophenoxy)propanamide
SMILESCCCCN(C(=O)C(C)Oc1ccc(C#N)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C25H27N5O4/c1-3-4-14-29(24(32)17(2)34-20-12-10-18(15-26)11-13-20)21-22(27)30(25(33)28-23(21)31)16-19-8-6-5-7-9-19/h5-13,17H,3-4,14,16,27H2,1-2H3,(H,28,31,33)
InChIKeyJMQKHQYNBZHNRQ-UHFFFAOYSA-N
MW461.52 g/mol
LogP2.64
Rot. Bonds9

About N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-(4-cyanophenoxy)propanamide

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-(4-cyanophenoxy)propanamide (PubChem CID 16548966) has the molecular formula C25H27N5O4 and a molecular weight of 461.52 g/mol. Its IUPAC name is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-(4-cyanophenoxy)propanamide.

Molecular Properties

Compound NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-(4-cyanophenoxy)propanamide
PubChem CID16548966
Molecular FormulaC25H27N5O4
Molecular Weight461.52 g/mol
Exact Mass461.21
IUPAC NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-(4-cyanophenoxy)propanamide
SMILESCCCCN(C(=O)C(C)Oc1ccc(C#N)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C25H27N5O4/c1-3-4-14-29(24(32)17(2)34-20-12-10-18(15-26)11-13-20)21-22(27)30(25(33)28-23(21)31)16-19-8-6-5-7-9-19/h5-13,17H,3-4,14,16,27H2,1-2H3,(H,28,31,33)
InChIKeyJMQKHQYNBZHNRQ-UHFFFAOYSA-N
XLogP2.64
TPSA134.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(4-cyanophenoxy)-N-(3-methylbutyl)propanamide
CID 16549445
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(4-chlorophenoxy)-N-(2-methoxyethyl)propanamide
CID 55335384
(2S)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-benzyl-2-(4-bromophenoxy)propanamide
CID 97289146
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(4-tert-butylphenoxy)-N-(2-methoxyethyl)propanamide
CID 46806954
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-ethyl-N-propylbutanamide
CID 9464677
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(2,3-dichlorophenoxy)-N-ethylpropanamide
CID 43077482
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3,5-dimethylbenzamide
CID 4816306
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3-chlorobenzamide
CID 4791007
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-(2,6-dichlorophenyl)acetamide
CID 4816310
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(4-tert-butylphenoxy)-N-(2-methoxyethyl)propanamide
CID 55360222
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(4-methylphenoxy)-N-(2-methylpropyl)propanamide
CID 55339639
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-(2-methylphenoxy)acetamide
CID 4805502

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-(4-cyanophenoxy)propanamide?
The IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-(4-cyanophenoxy)propanamide (CID 16548966) is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-(4-cyanophenoxy)propanamide.
What is the SMILES notation for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-(4-cyanophenoxy)propanamide?
The canonical SMILES for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-(4-cyanophenoxy)propanamide is CCCCN(C(=O)C(C)Oc1ccc(C#N)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-(4-cyanophenoxy)propanamide?
The InChIKey is JMQKHQYNBZHNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O4/c1-3-4-14-29(24(32)17(2)34-20-12-10-18(15-26)11-13-20)21-22(27)30(25(33)28-23(21)31)16-19-8-6-5-7-9-19/h5-13,17H,3-4,14,16,27H2,1-2H3,(H,28,31,33).
What are the key properties of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-(4-cyanophenoxy)propanamide?
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-(4-cyanophenoxy)propanamide has a molecular weight of 461.52 g/mol, XLogP of 2.64, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-(4-cyanophenoxy)propanamide is sourced from PubChem (CID 16548966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).