2-chloro-4-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide

C25H19ClN4O3 — CID 505122

IUPAC2-chloro-4-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide
SMILESNC(=O)c1ccc(N(Cc2ccc3ccccc3c2)C(=O)CC(=O)c2ncccn2)cc1Cl
InChIInChI=1S/C25H19ClN4O3/c26-21-13-19(8-9-20(21)24(27)33)30(23(32)14-22(31)25-28-10-3-11-29-25)15-16-6-7-17-4-1-2-5-18(17)12-16/h1-13H,14-15H2,(H2,27,33)
InChIKeyWXBNTFMRUFBBAS-UHFFFAOYSA-N
MW458.91 g/mol
LogP4.19
Rot. Bonds7

About 2-chloro-4-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide

2-chloro-4-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide (PubChem CID 505122) has the molecular formula C25H19ClN4O3 and a molecular weight of 458.91 g/mol. Its IUPAC name is 2-chloro-4-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide.

Molecular Properties

Compound Name2-chloro-4-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide
PubChem CID505122
Molecular FormulaC25H19ClN4O3
Molecular Weight458.91 g/mol
Exact Mass458.11
IUPAC Name2-chloro-4-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide
SMILESNC(=O)c1ccc(N(Cc2ccc3ccccc3c2)C(=O)CC(=O)c2ncccn2)cc1Cl
InChIInChI=1S/C25H19ClN4O3/c26-21-13-19(8-9-20(21)24(27)33)30(23(32)14-22(31)25-28-10-3-11-29-25)15-16-6-7-17-4-1-2-5-18(17)12-16/h1-13H,14-15H2,(H2,27,33)
InChIKeyWXBNTFMRUFBBAS-UHFFFAOYSA-N
XLogP4.19
TPSA106.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.91
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-[[3-(4-methoxypyrimidin-2-yl)-3-oxo-propanoyl]-(2-naphthylmethyl)amino]-N,N-dimethyl-benzamide
CID 505117
2-chloro-N-[4-[2-[4-[(2-chlorobenzoyl)amino]phenyl]pyrimidin-5-yl]phenyl]benzamide
CID 2222780
N-isopropyl-3-[2-naphthylmethyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]benzamide
CID 504975
N-(2-naphthylmethyl)-3-oxo-N-phenyl-3-pyrimidin-2-yl-propanamide
CID 504994
N-(3,5-dichlorophenyl)-N-(2-naphthylmethyl)-3-oxo-3-pyrimidin-2-yl-propanamide
CID 504995
N,N-dimethyl-3-[2-naphthylmethyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]benzamide
CID 505002
N-(2-chlorophenyl)-N-(2-naphthylmethyl)-3-oxo-3-pyrimidin-2-yl-propanamide
CID 505006
N,N-diethyl-3-[2-naphthylmethyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]benzamide
CID 505010
N-benzyl-N-methyl-3-[2-naphthylmethyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]benzamide
CID 505012
N,N-dimethyl-4-[2-naphthylmethyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]benzamide
CID 505015
N-methyl-3-[2-naphthylmethyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]-N-phenyl-benzamide
CID 505016
N-(2-naphthylmethyl)-3-oxo-3-pyrimidin-2-yl-N-[3-(pyrrolidine-1-carbonyl)phenyl]propanamide
CID 505019

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide?
The IUPAC name of 2-chloro-4-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide (CID 505122) is 2-chloro-4-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide.
What is the SMILES notation for 2-chloro-4-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide?
The canonical SMILES for 2-chloro-4-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide is NC(=O)c1ccc(N(Cc2ccc3ccccc3c2)C(=O)CC(=O)c2ncccn2)cc1Cl.
What is the InChIKey of 2-chloro-4-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide?
The InChIKey is WXBNTFMRUFBBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN4O3/c26-21-13-19(8-9-20(21)24(27)33)30(23(32)14-22(31)25-28-10-3-11-29-25)15-16-6-7-17-4-1-2-5-18(17)12-16/h1-13H,14-15H2,(H2,27,33).
What are the key properties of 2-chloro-4-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide?
2-chloro-4-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide has a molecular weight of 458.91 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide is sourced from PubChem (CID 505122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).