N,N,2-trimethyl-5-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide

C28H26N4O3 — CID 505108

IUPACN,N,2-trimethyl-5-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide
SMILESCc1ccc(N(Cc2ccc3ccccc3c2)C(=O)CC(=O)c2ncccn2)cc1C(=O)N(C)C
InChIInChI=1S/C28H26N4O3/c1-19-9-12-23(16-24(19)28(35)31(2)3)32(26(34)17-25(33)27-29-13-6-14-30-27)18-20-10-11-21-7-4-5-8-22(21)15-20/h4-16H,17-18H2,1-3H3
InChIKeySSPOTJDMAPTOEM-UHFFFAOYSA-N
MW466.54 g/mol
LogP4.45
Rot. Bonds7

About N,N,2-trimethyl-5-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide

N,N,2-trimethyl-5-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide (PubChem CID 505108) has the molecular formula C28H26N4O3 and a molecular weight of 466.54 g/mol. Its IUPAC name is N,N,2-trimethyl-5-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide.

Molecular Properties

Compound NameN,N,2-trimethyl-5-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide
PubChem CID505108
Molecular FormulaC28H26N4O3
Molecular Weight466.54 g/mol
Exact Mass466.20
IUPAC NameN,N,2-trimethyl-5-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide
SMILESCc1ccc(N(Cc2ccc3ccccc3c2)C(=O)CC(=O)c2ncccn2)cc1C(=O)N(C)C
InChIInChI=1S/C28H26N4O3/c1-19-9-12-23(16-24(19)28(35)31(2)3)32(26(34)17-25(33)27-29-13-6-14-30-27)18-20-10-11-21-7-4-5-8-22(21)15-20/h4-16H,17-18H2,1-3H3
InChIKeySSPOTJDMAPTOEM-UHFFFAOYSA-N
XLogP4.45
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N,2-trimethyl-5-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide?
The IUPAC name of N,N,2-trimethyl-5-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide (CID 505108) is N,N,2-trimethyl-5-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide.
What is the SMILES notation for N,N,2-trimethyl-5-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide?
The canonical SMILES for N,N,2-trimethyl-5-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide is Cc1ccc(N(Cc2ccc3ccccc3c2)C(=O)CC(=O)c2ncccn2)cc1C(=O)N(C)C.
What is the InChIKey of N,N,2-trimethyl-5-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide?
The InChIKey is SSPOTJDMAPTOEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O3/c1-19-9-12-23(16-24(19)28(35)31(2)3)32(26(34)17-25(33)27-29-13-6-14-30-27)18-20-10-11-21-7-4-5-8-22(21)15-20/h4-16H,17-18H2,1-3H3.
What are the key properties of N,N,2-trimethyl-5-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide?
N,N,2-trimethyl-5-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide has a molecular weight of 466.54 g/mol, XLogP of 4.45, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,2-trimethyl-5-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide is sourced from PubChem (CID 505108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).