N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-yl-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide

C28H26N4O4S — CID 505031

IUPACN-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-yl-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide
SMILESO=C(CC(=O)N(Cc1ccc2ccccc2c1)c1cccc(S(=O)(=O)N2CCCC2)c1)c1ncccn1
InChIInChI=1S/C28H26N4O4S/c33-26(28-29-13-6-14-30-28)19-27(34)32(20-21-11-12-22-7-1-2-8-23(22)17-21)24-9-5-10-25(18-24)37(35,36)31-15-3-4-16-31/h1-2,5-14,17-18H,3-4,15-16,19-20H2
InChIKeyDTWRSMXRIZYHEV-UHFFFAOYSA-N
MW514.61 g/mol
LogP4.22
Rot. Bonds8

About N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-yl-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide

N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-yl-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide (PubChem CID 505031) has the molecular formula C28H26N4O4S and a molecular weight of 514.61 g/mol. Its IUPAC name is N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-yl-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide.

Molecular Properties

Compound NameN-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-yl-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide
PubChem CID505031
Molecular FormulaC28H26N4O4S
Molecular Weight514.61 g/mol
Exact Mass514.17
IUPAC NameN-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-yl-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide
SMILESO=C(CC(=O)N(Cc1ccc2ccccc2c1)c1cccc(S(=O)(=O)N2CCCC2)c1)c1ncccn1
InChIInChI=1S/C28H26N4O4S/c33-26(28-29-13-6-14-30-28)19-27(34)32(20-21-11-12-22-7-1-2-8-23(22)17-21)24-9-5-10-25(18-24)37(35,36)31-15-3-4-16-31/h1-2,5-14,17-18H,3-4,15-16,19-20H2
InChIKeyDTWRSMXRIZYHEV-UHFFFAOYSA-N
XLogP4.22
TPSA100.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.61
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-Dimethylsulfamoyl-phenyl)-N-naphthalen-2-ylmethyl-3-oxo-3-pyrimidin-2-yl-propionamide
CID 504977
N-[3-[methyl(phenyl)sulfamoyl]phenyl]-N-(2-naphthylmethyl)-3-oxo-3-pyrimidin-2-yl-propanamide
CID 505033
N-[3-(dimethylsulfamoyl)phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-4-ylpropanamide
CID 505048
N-(3-Diethylsulfamoyl-phenyl)-N-naphthalen-2-ylmethyl-3-oxo-3-pyrimidin-2-yl-propionamide
CID 505049
N-(3-Dimethylsulfamoyl-phenyl)-N-naphthalen-2-ylmethyl-3-oxo-3-pyrimidin-2-yl-propionamide
CID 504976
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-(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
N-[3-(2-Methyl-propenyl)-phenyl]-N-naphthalen-2-ylmethyl-3-oxo-3-pyrimidin-2-yl-propionamide
CID 505013
N-(3-isobutylphenyl)-N-(2-naphthylmethyl)-3-oxo-3-pyrimidin-2-yl-propanamide
CID 505014
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 N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-yl-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The IUPAC name of N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-yl-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide (CID 505031) is N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-yl-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide.
What is the SMILES notation for N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-yl-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The canonical SMILES for N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-yl-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide is O=C(CC(=O)N(Cc1ccc2ccccc2c1)c1cccc(S(=O)(=O)N2CCCC2)c1)c1ncccn1.
What is the InChIKey of N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-yl-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The InChIKey is DTWRSMXRIZYHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O4S/c33-26(28-29-13-6-14-30-28)19-27(34)32(20-21-11-12-22-7-1-2-8-23(22)17-21)24-9-5-10-25(18-24)37(35,36)31-15-3-4-16-31/h1-2,5-14,17-18H,3-4,15-16,19-20H2.
What are the key properties of N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-yl-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide?
N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-yl-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide has a molecular weight of 514.61 g/mol, XLogP of 4.22, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-yl-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide is sourced from PubChem (CID 505031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).