N-butyl-3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide

C29H28N4O3 — CID 505021

IUPACN-butyl-3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide
SMILESCCCCNC(=O)c1cccc(N(Cc2ccc3ccccc3c2)C(=O)CC(=O)c2ncccn2)c1
InChIInChI=1S/C29H28N4O3/c1-2-3-14-32-29(36)24-10-6-11-25(18-24)33(27(35)19-26(34)28-30-15-7-16-31-28)20-21-12-13-22-8-4-5-9-23(22)17-21/h4-13,15-18H,2-3,14,19-20H2,1H3,(H,32,36)
InChIKeyYHNICMJVSYGBLG-UHFFFAOYSA-N
MW480.57 g/mol
LogP4.97
Rot. Bonds10

About N-butyl-3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide

N-butyl-3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide (PubChem CID 505021) has the molecular formula C29H28N4O3 and a molecular weight of 480.57 g/mol. Its IUPAC name is N-butyl-3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide.

Molecular Properties

Compound NameN-butyl-3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide
PubChem CID505021
Molecular FormulaC29H28N4O3
Molecular Weight480.57 g/mol
Exact Mass480.22
IUPAC NameN-butyl-3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide
SMILESCCCCNC(=O)c1cccc(N(Cc2ccc3ccccc3c2)C(=O)CC(=O)c2ncccn2)c1
InChIInChI=1S/C29H28N4O3/c1-2-3-14-32-29(36)24-10-6-11-25(18-24)33(27(35)19-26(34)28-30-15-7-16-31-28)20-21-12-13-22-8-4-5-9-23(22)17-21/h4-13,15-18H,2-3,14,19-20H2,1H3,(H,32,36)
InChIKeyYHNICMJVSYGBLG-UHFFFAOYSA-N
XLogP4.97
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butyl-3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide?
The IUPAC name of N-butyl-3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide (CID 505021) is N-butyl-3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide.
What is the SMILES notation for N-butyl-3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide?
The canonical SMILES for N-butyl-3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide is CCCCNC(=O)c1cccc(N(Cc2ccc3ccccc3c2)C(=O)CC(=O)c2ncccn2)c1.
What is the InChIKey of N-butyl-3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide?
The InChIKey is YHNICMJVSYGBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O3/c1-2-3-14-32-29(36)24-10-6-11-25(18-24)33(27(35)19-26(34)28-30-15-7-16-31-28)20-21-12-13-22-8-4-5-9-23(22)17-21/h4-13,15-18H,2-3,14,19-20H2,1H3,(H,32,36).
What are the key properties of N-butyl-3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide?
N-butyl-3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide has a molecular weight of 480.57 g/mol, XLogP of 4.97, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide is sourced from PubChem (CID 505021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).