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

C27H25N3O4S — CID 505074

IUPACN-(naphthalen-2-ylmethyl)-3-oxo-N-(4-propan-2-ylsulfonylphenyl)-3-pyrimidin-2-ylpropanamide
SMILESCC(C)S(=O)(=O)c1ccc(N(Cc2ccc3ccccc3c2)C(=O)CC(=O)c2ncccn2)cc1
InChIInChI=1S/C27H25N3O4S/c1-19(2)35(33,34)24-12-10-23(11-13-24)30(26(32)17-25(31)27-28-14-5-15-29-27)18-20-8-9-21-6-3-4-7-22(21)16-20/h3-16,19H,17-18H2,1-2H3
InChIKeyWFCJPHOXPBFLRJ-UHFFFAOYSA-N
MW487.58 g/mol
LogP4.62
Rot. Bonds8

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

N-(naphthalen-2-ylmethyl)-3-oxo-N-(4-propan-2-ylsulfonylphenyl)-3-pyrimidin-2-ylpropanamide (PubChem CID 505074) has the molecular formula C27H25N3O4S and a molecular weight of 487.58 g/mol. Its IUPAC name is N-(naphthalen-2-ylmethyl)-3-oxo-N-(4-propan-2-ylsulfonylphenyl)-3-pyrimidin-2-ylpropanamide.

Molecular Properties

Compound NameN-(naphthalen-2-ylmethyl)-3-oxo-N-(4-propan-2-ylsulfonylphenyl)-3-pyrimidin-2-ylpropanamide
PubChem CID505074
Molecular FormulaC27H25N3O4S
Molecular Weight487.58 g/mol
Exact Mass487.16
IUPAC NameN-(naphthalen-2-ylmethyl)-3-oxo-N-(4-propan-2-ylsulfonylphenyl)-3-pyrimidin-2-ylpropanamide
SMILESCC(C)S(=O)(=O)c1ccc(N(Cc2ccc3ccccc3c2)C(=O)CC(=O)c2ncccn2)cc1
InChIInChI=1S/C27H25N3O4S/c1-19(2)35(33,34)24-12-10-23(11-13-24)30(26(32)17-25(31)27-28-14-5-15-29-27)18-20-8-9-21-6-3-4-7-22(21)16-20/h3-16,19H,17-18H2,1-2H3
InChIKeyWFCJPHOXPBFLRJ-UHFFFAOYSA-N
XLogP4.62
TPSA97.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 54.62
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-(4-methylthiazol-2-yl)phenyl]-N-(2-naphthylmethyl)-3-oxo-3-pyrimidin-2-yl-propanamide
CID 505096
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

Frequently Asked Questions

What is the IUPAC name of N-(naphthalen-2-ylmethyl)-3-oxo-N-(4-propan-2-ylsulfonylphenyl)-3-pyrimidin-2-ylpropanamide?
The IUPAC name of N-(naphthalen-2-ylmethyl)-3-oxo-N-(4-propan-2-ylsulfonylphenyl)-3-pyrimidin-2-ylpropanamide (CID 505074) is N-(naphthalen-2-ylmethyl)-3-oxo-N-(4-propan-2-ylsulfonylphenyl)-3-pyrimidin-2-ylpropanamide.
What is the SMILES notation for N-(naphthalen-2-ylmethyl)-3-oxo-N-(4-propan-2-ylsulfonylphenyl)-3-pyrimidin-2-ylpropanamide?
The canonical SMILES for N-(naphthalen-2-ylmethyl)-3-oxo-N-(4-propan-2-ylsulfonylphenyl)-3-pyrimidin-2-ylpropanamide is CC(C)S(=O)(=O)c1ccc(N(Cc2ccc3ccccc3c2)C(=O)CC(=O)c2ncccn2)cc1.
What is the InChIKey of N-(naphthalen-2-ylmethyl)-3-oxo-N-(4-propan-2-ylsulfonylphenyl)-3-pyrimidin-2-ylpropanamide?
The InChIKey is WFCJPHOXPBFLRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4S/c1-19(2)35(33,34)24-12-10-23(11-13-24)30(26(32)17-25(31)27-28-14-5-15-29-27)18-20-8-9-21-6-3-4-7-22(21)16-20/h3-16,19H,17-18H2,1-2H3.
What are the key properties of N-(naphthalen-2-ylmethyl)-3-oxo-N-(4-propan-2-ylsulfonylphenyl)-3-pyrimidin-2-ylpropanamide?
N-(naphthalen-2-ylmethyl)-3-oxo-N-(4-propan-2-ylsulfonylphenyl)-3-pyrimidin-2-ylpropanamide has a molecular weight of 487.58 g/mol, XLogP of 4.62, 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-N-(4-propan-2-ylsulfonylphenyl)-3-pyrimidin-2-ylpropanamide is sourced from PubChem (CID 505074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).