methyl 2-[methyl-[3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoyl]amino]acetate

C29H26N4O5 — CID 505028

IUPACmethyl 2-[methyl-[3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoyl]amino]acetate
SMILESCOC(=O)CN(C)C(=O)c1cccc(N(Cc2ccc3ccccc3c2)C(=O)CC(=O)c2ncccn2)c1
InChIInChI=1S/C29H26N4O5/c1-32(19-27(36)38-2)29(37)23-9-5-10-24(16-23)33(26(35)17-25(34)28-30-13-6-14-31-28)18-20-11-12-21-7-3-4-8-22(21)15-20/h3-16H,17-19H2,1-2H3
InChIKeyJCXGYAGDZQMUCV-UHFFFAOYSA-N
MW510.55 g/mol
LogP3.68
Rot. Bonds9

About methyl 2-[methyl-[3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoyl]amino]acetate

methyl 2-[methyl-[3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoyl]amino]acetate (PubChem CID 505028) has the molecular formula C29H26N4O5 and a molecular weight of 510.55 g/mol. Its IUPAC name is methyl 2-[methyl-[3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[methyl-[3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoyl]amino]acetate
PubChem CID505028
Molecular FormulaC29H26N4O5
Molecular Weight510.55 g/mol
Exact Mass510.19
IUPAC Namemethyl 2-[methyl-[3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoyl]amino]acetate
SMILESCOC(=O)CN(C)C(=O)c1cccc(N(Cc2ccc3ccccc3c2)C(=O)CC(=O)c2ncccn2)c1
InChIInChI=1S/C29H26N4O5/c1-32(19-27(36)38-2)29(37)23-9-5-10-24(16-23)33(26(35)17-25(34)28-30-13-6-14-31-28)18-20-11-12-21-7-3-4-8-22(21)15-20/h3-16H,17-19H2,1-2H3
InChIKeyJCXGYAGDZQMUCV-UHFFFAOYSA-N
XLogP3.68
TPSA109.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.55
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[methyl-[3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoyl]amino]acetate with MolForge

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Related Compounds

6-carbamimidoyl-N-phenyl-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide
CID 10278414
3-[2-Naphthylmethyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]benzoic acid
CID 504974
N-[3-(dimethylsulfamoyl)phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-4-ylpropanamide
CID 505048
N,N-Dimethyl-3-[(3-oxo-3-pyrimidin-2-yl-propionyl)-(3-trifluoromethyl-benzyl)-amino]-benzamide
CID 505196
5-[6-(4,4-Difluoropiperidine-1-carbonyl)naphthalen-1-yl]pyrimidine-2-carboxylic acid
CID 154667137
6-carbamimidoyl-N-phenyl-4-pyrimidin-2-ylnaphthalene-2-carboxamide
CID 70208567
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-benzyl-N-(2-naphthylmethyl)-3-oxo-3-pyrimidin-2-yl-propanamide
CID 504998
N,N-dimethyl-3-[2-naphthylmethyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]benzamide
CID 505002
N-(2-naphthylmethyl)-3-oxo-3-pyrimidin-2-yl-N-[2-(trifluoromethyl)phenyl]propanamide
CID 505004
2-fluoro-N-(2-naphthylmethyl)-3-oxo-N-phenyl-3-pyrimidin-2-yl-propanamide
CID 505007

Frequently Asked Questions

What is the IUPAC name of methyl 2-[methyl-[3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoyl]amino]acetate?
The IUPAC name of methyl 2-[methyl-[3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoyl]amino]acetate (CID 505028) is methyl 2-[methyl-[3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoyl]amino]acetate.
What is the SMILES notation for methyl 2-[methyl-[3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoyl]amino]acetate?
The canonical SMILES for methyl 2-[methyl-[3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoyl]amino]acetate is COC(=O)CN(C)C(=O)c1cccc(N(Cc2ccc3ccccc3c2)C(=O)CC(=O)c2ncccn2)c1.
What is the InChIKey of methyl 2-[methyl-[3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoyl]amino]acetate?
The InChIKey is JCXGYAGDZQMUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O5/c1-32(19-27(36)38-2)29(37)23-9-5-10-24(16-23)33(26(35)17-25(34)28-30-13-6-14-31-28)18-20-11-12-21-7-3-4-8-22(21)15-20/h3-16H,17-19H2,1-2H3.
What are the key properties of methyl 2-[methyl-[3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoyl]amino]acetate?
methyl 2-[methyl-[3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoyl]amino]acetate has a molecular weight of 510.55 g/mol, XLogP of 3.68, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[methyl-[3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoyl]amino]acetate is sourced from PubChem (CID 505028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).