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

C29H28N4O3 — CID 505010

IUPACN,N-diethyl-3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide
SMILESCCN(CC)C(=O)c1cccc(N(Cc2ccc3ccccc3c2)C(=O)CC(=O)c2ncccn2)c1
InChIInChI=1S/C29H28N4O3/c1-3-32(4-2)29(36)24-11-7-12-25(18-24)33(27(35)19-26(34)28-30-15-8-16-31-28)20-21-13-14-22-9-5-6-10-23(22)17-21/h5-18H,3-4,19-20H2,1-2H3
InChIKeyCISIFUHTZGTEJH-UHFFFAOYSA-N
MW480.57 g/mol
LogP4.92
Rot. Bonds9

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

N,N-diethyl-3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide (PubChem CID 505010) has the molecular formula C29H28N4O3 and a molecular weight of 480.57 g/mol. Its IUPAC name is N,N-diethyl-3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide.

Molecular Properties

Compound NameN,N-diethyl-3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide
PubChem CID505010
Molecular FormulaC29H28N4O3
Molecular Weight480.57 g/mol
Exact Mass480.22
IUPAC NameN,N-diethyl-3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide
SMILESCCN(CC)C(=O)c1cccc(N(Cc2ccc3ccccc3c2)C(=O)CC(=O)c2ncccn2)c1
InChIInChI=1S/C29H28N4O3/c1-3-32(4-2)29(36)24-11-7-12-25(18-24)33(27(35)19-26(34)28-30-15-8-16-31-28)20-21-13-14-22-9-5-6-10-23(22)17-21/h5-18H,3-4,19-20H2,1-2H3
InChIKeyCISIFUHTZGTEJH-UHFFFAOYSA-N
XLogP4.92
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 54.92
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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Related Compounds

N-(3-hydroxypropyl)-N-methyl-3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide
CID 505092
3-[[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]-(naphthalen-2-ylmethyl)amino]-N,N-dimethylbenzamide
CID 505119
4-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-diethylbenzamide
CID 505274
3-[(4-chlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide
CID 505205
3-[(4-amino-3-chlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide
CID 505201
5-[[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]-(naphthalen-2-ylmethyl)amino]-1-N,1-N,3-N,3-N-tetramethylbenzene-1,3-dicarboxamide
CID 505118
N-(naphthalen-2-ylmethyl)-3-oxo-N-[4-(1-phenylpropan-2-ylsulfonyl)phenyl]-3-pyrimidin-2-ylpropanamide
CID 505081
N-[3-(dimethylsulfamoyl)phenyl]-3-(5-ethylpyrimidin-2-yl)-N-(naphthalen-2-ylmethyl)-3-oxopropanamide
CID 505036
N-[3-(dimethylsulfamoyl)phenyl]-3-(4-methylpyrimidin-2-yl)-N-(naphthalen-2-ylmethyl)-3-oxopropanamide
CID 505038
3-[(3,5-dichloro-4-methoxyphenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide
CID 505215
3-[(3-carboxy-3-oxopropanoyl)-(naphthalen-2-ylmethyl)amino]benzoic acid
CID 504949
3-[(3,4-dichlorophenyl)methyl-[3-(3-hydroxy-2-pyridinyl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide
CID 505342

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide?
The IUPAC name of N,N-diethyl-3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide (CID 505010) is N,N-diethyl-3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide.
What is the SMILES notation for N,N-diethyl-3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide?
The canonical SMILES for N,N-diethyl-3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide is CCN(CC)C(=O)c1cccc(N(Cc2ccc3ccccc3c2)C(=O)CC(=O)c2ncccn2)c1.
What is the InChIKey of N,N-diethyl-3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide?
The InChIKey is CISIFUHTZGTEJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O3/c1-3-32(4-2)29(36)24-11-7-12-25(18-24)33(27(35)19-26(34)28-30-15-8-16-31-28)20-21-13-14-22-9-5-6-10-23(22)17-21/h5-18H,3-4,19-20H2,1-2H3.
What are the key properties of N,N-diethyl-3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide?
N,N-diethyl-3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide has a molecular weight of 480.57 g/mol, XLogP of 4.92, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide is sourced from PubChem (CID 505010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).