N-(3-morpholin-4-ylsulfonylphenyl)-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide

C28H26N4O5S — CID 505030

IUPACN-(3-morpholin-4-ylsulfonylphenyl)-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide
SMILESO=C(CC(=O)N(Cc1ccc2ccccc2c1)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1ncccn1
InChIInChI=1S/C28H26N4O5S/c33-26(28-29-11-4-12-30-28)19-27(34)32(20-21-9-10-22-5-1-2-6-23(22)17-21)24-7-3-8-25(18-24)38(35,36)31-13-15-37-16-14-31/h1-12,17-18H,13-16,19-20H2
InChIKeyHWLIHQZJIFXODS-UHFFFAOYSA-N
MW530.61 g/mol
LogP3.46
Rot. Bonds8

About N-(3-morpholin-4-ylsulfonylphenyl)-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide

N-(3-morpholin-4-ylsulfonylphenyl)-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide (PubChem CID 505030) has the molecular formula C28H26N4O5S and a molecular weight of 530.61 g/mol. Its IUPAC name is N-(3-morpholin-4-ylsulfonylphenyl)-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide.

Molecular Properties

Compound NameN-(3-morpholin-4-ylsulfonylphenyl)-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide
PubChem CID505030
Molecular FormulaC28H26N4O5S
Molecular Weight530.61 g/mol
Exact Mass530.16
IUPAC NameN-(3-morpholin-4-ylsulfonylphenyl)-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide
SMILESO=C(CC(=O)N(Cc1ccc2ccccc2c1)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1ncccn1
InChIInChI=1S/C28H26N4O5S/c33-26(28-29-11-4-12-30-28)19-27(34)32(20-21-9-10-22-5-1-2-6-23(22)17-21)24-7-3-8-25(18-24)38(35,36)31-13-15-37-16-14-31/h1-12,17-18H,13-16,19-20H2
InChIKeyHWLIHQZJIFXODS-UHFFFAOYSA-N
XLogP3.46
TPSA109.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.61
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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
2-fluoro-N-(2-naphthylmethyl)-3-oxo-N-phenyl-3-pyrimidin-2-yl-propanamide
CID 505007
N-[3-(morpholine-4-carbonyl)phenyl]-N-(2-naphthylmethyl)-3-oxo-3-pyrimidin-2-yl-propanamide
CID 505011
N-(2-naphthylmethyl)-3-oxo-3-pyrimidin-2-yl-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 505031
N-[3-[benzyl(methyl)sulfamoyl]phenyl]-N-(2-naphthylmethyl)-3-oxo-3-pyrimidin-2-yl-propanamide
CID 505034
N-[3-(dimethylsulfamoyl)phenyl]-3-(5-ethylpyrimidin-2-yl)-N-(2-naphthylmethyl)-3-oxo-propanamide
CID 505036
N-[3-(dimethylsulfamoyl)phenyl]-3-(4-methylpyrimidin-2-yl)-N-(2-naphthylmethyl)-3-oxo-propanamide
CID 505038

Frequently Asked Questions

What is the IUPAC name of N-(3-morpholin-4-ylsulfonylphenyl)-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide?
The IUPAC name of N-(3-morpholin-4-ylsulfonylphenyl)-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide (CID 505030) is N-(3-morpholin-4-ylsulfonylphenyl)-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide.
What is the SMILES notation for N-(3-morpholin-4-ylsulfonylphenyl)-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide?
The canonical SMILES for N-(3-morpholin-4-ylsulfonylphenyl)-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide is O=C(CC(=O)N(Cc1ccc2ccccc2c1)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1ncccn1.
What is the InChIKey of N-(3-morpholin-4-ylsulfonylphenyl)-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide?
The InChIKey is HWLIHQZJIFXODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O5S/c33-26(28-29-11-4-12-30-28)19-27(34)32(20-21-9-10-22-5-1-2-6-23(22)17-21)24-7-3-8-25(18-24)38(35,36)31-13-15-37-16-14-31/h1-12,17-18H,13-16,19-20H2.
What are the key properties of N-(3-morpholin-4-ylsulfonylphenyl)-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide?
N-(3-morpholin-4-ylsulfonylphenyl)-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide has a molecular weight of 530.61 g/mol, XLogP of 3.46, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-morpholin-4-ylsulfonylphenyl)-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide is sourced from PubChem (CID 505030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).