N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3,4-dimethylphenoxy)-N-pentylpropanamide

C24H36N4O4 — CID 55573828

IUPACN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3,4-dimethylphenoxy)-N-pentylpropanamide
SMILESCCCCCN(C(=O)CCOc1ccc(C)c(C)c1)c1c(N)n(CCCC)c(=O)[nH]c1=O
InChIInChI=1S/C24H36N4O4/c1-5-7-9-14-27(20(29)12-15-32-19-11-10-17(3)18(4)16-19)21-22(25)28(13-8-6-2)24(31)26-23(21)30/h10-11,16H,5-9,12-15,25H2,1-4H3,(H,26,30,31)
InChIKeyNYVMVWDIUWCQIF-UHFFFAOYSA-N
MW444.58 g/mol
LogP3.53
Rot. Bonds12

About N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3,4-dimethylphenoxy)-N-pentylpropanamide

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3,4-dimethylphenoxy)-N-pentylpropanamide (PubChem CID 55573828) has the molecular formula C24H36N4O4 and a molecular weight of 444.58 g/mol. Its IUPAC name is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3,4-dimethylphenoxy)-N-pentylpropanamide.

Molecular Properties

Compound NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3,4-dimethylphenoxy)-N-pentylpropanamide
PubChem CID55573828
Molecular FormulaC24H36N4O4
Molecular Weight444.58 g/mol
Exact Mass444.27
IUPAC NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3,4-dimethylphenoxy)-N-pentylpropanamide
SMILESCCCCCN(C(=O)CCOc1ccc(C)c(C)c1)c1c(N)n(CCCC)c(=O)[nH]c1=O
InChIInChI=1S/C24H36N4O4/c1-5-7-9-14-27(20(29)12-15-32-19-11-10-17(3)18(4)16-19)21-22(25)28(13-8-6-2)24(31)26-23(21)30/h10-11,16H,5-9,12-15,25H2,1-4H3,(H,26,30,31)
InChIKeyNYVMVWDIUWCQIF-UHFFFAOYSA-N
XLogP3.53
TPSA110.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3,4-dimethylphenoxy)-N-pentylpropanamide?
The IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3,4-dimethylphenoxy)-N-pentylpropanamide (CID 55573828) is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3,4-dimethylphenoxy)-N-pentylpropanamide.
What is the SMILES notation for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3,4-dimethylphenoxy)-N-pentylpropanamide?
The canonical SMILES for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3,4-dimethylphenoxy)-N-pentylpropanamide is CCCCCN(C(=O)CCOc1ccc(C)c(C)c1)c1c(N)n(CCCC)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3,4-dimethylphenoxy)-N-pentylpropanamide?
The InChIKey is NYVMVWDIUWCQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O4/c1-5-7-9-14-27(20(29)12-15-32-19-11-10-17(3)18(4)16-19)21-22(25)28(13-8-6-2)24(31)26-23(21)30/h10-11,16H,5-9,12-15,25H2,1-4H3,(H,26,30,31).
What are the key properties of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3,4-dimethylphenoxy)-N-pentylpropanamide?
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3,4-dimethylphenoxy)-N-pentylpropanamide has a molecular weight of 444.58 g/mol, XLogP of 3.53, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3,4-dimethylphenoxy)-N-pentylpropanamide is sourced from PubChem (CID 55573828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).